46987867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 19 19 20 21 22 23 23 24 24 25 25 26 9 11 35 18 20 18 21 6 16 7 16 7 45 9 10 27 28 29 30 16 31 32 12 33 34 20 21 17 18 19 15 17 23 22 24 36 22 37 38 39 40 25 41 26 42 26 43 44 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7.6634 10.2615 11.1275 3.2857 4.0948 2.6166 3.1166 5.9313 6.7974 5.0653 8.5294 9.3954 11.9935 13.7256 13.7256 4.1993 12.8595 11.1275 11.9935 9.3954 10.2615 12.8595 14.6195 14.6195 15.5256 15.5256 6.3299 5.5328 6.3988 7.1959 4.6668 5.4638 8.1309 8.9279 7.6634 12.8595 11.4566 8.8585 10.2615 12.8595 14.6123 14.6123 16.0613 16.0613 2 -1.2673 0.2327 -1.2673 -1.6741 -0.2728 -0.9309 -0.0649 -1.2673 -1.7673 -1.7673 -1.7673 -1.2673 0.2327 0.2327 1.2327 -1.2673 -0.2673 -0.2673 1.2327 -0.2673 -1.7673 1.7327 -0.302 1.7673 0.2119 1.2535 -0.7924 -0.7924 -2.2423 -2.2423 -2.2423 -2.2423 -2.2423 -2.2423 -0.6473 -0.8873 1.5427 0.0427 -2.3873 2.3527 -0.922 2.3873 -0.1002 1.5656 -0.9957 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 12 12 13 13 14 14 14 15 15 19 23 24 25 18 20 18 21 6 16 7 16 7 20 21 17 19 15 17 23 22 24 22 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000001600000003C6080000000000000C1F400001C00180000000C00C11B043D90D6CA1000A2023267640082802B3100A01DF8A03844988828A2C0D951842408689002C888271080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(2-naphthyl)pyrimidin-5-yl]methyl]-3-(2H-tetrazol-5-yl)propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(2-naphthalenyl)-5-pyrimidinyl]methyl]-3-(2H-tetrazol-5-yl)-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2<I>H</I>-tetrazol-5-yl)propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2H-tetrazol-5-yl)propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2H-1,2,3,4-tetrazol-5-yl)propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(2H-tetrazol-5-yl)propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N7/c1-2-5-16-10-17(8-7-15(16)4-1)19-21-12-14(13-22-19)11-20-9-3-6-18-23-25-26-24-18/h1-2,4-5,7-8,10,12-13,20H,3,6,9,11H2,(H,23,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVEKCUYEKKMFHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.17019364 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)CNCCCC4=NNN=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)CNCCCC4=NNN=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.17019364 26 0 0 0 0 0 0 0 1 -1