21002786 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 12 21 5 6 10 6 17 9 17 8 22 23 7 9 11 14 15 13 24 25 26 12 27 16 16 28 18 29 19 30 31 32 20 33 20 34 35 36 37 38 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 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 2.868 6.3981 7.2641 6.3981 7.2641 6.3981 5.532 7.2641 5.532 5.532 4.6381 3.732 4.6381 8.1301 6.3981 3.732 7.2641 8.1301 6.3981 7.2641 2 7.8747 7.4762 5.222 4.9951 5.8421 4.6453 4.6453 8.6671 5.8611 3.1963 7.801 8.6671 5.8611 7.2641 2.3079 1.4619 1.6921 1.2085 0.2327 1.7327 3.2327 -0.2673 1.2327 1.7327 -1.2673 2.7327 -0.2673 1.198 1.7118 3.2673 -1.7673 -1.7673 2.7535 2.7327 -2.7673 -2.7673 -3.2673 1.7052 -0.375 0.3153 0.2696 -0.5773 -0.8043 0.578 3.8873 -1.4573 -1.4573 3.0656 3.0427 -3.0773 -3.0773 -3.8873 2.2433 2.0131 1.167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 7 7 8 8 9 11 12 13 14 15 18 19 6 17 9 17 7 9 11 14 15 13 12 16 16 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 319 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0CC19E0637F6F7081400A003266364008288293122A009D8203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-6-methoxy-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-methyl-N-(phenylmethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-6-methoxy-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-6-methoxy-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-methyl-N-(phenylmethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-(6-methoxyquinazolin-4-yl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17N3O/c1-20(11-13-6-4-3-5-7-13)17-15-10-14(21-2)8-9-16(15)18-12-19-17/h3-10,12H,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FREXOTFTQPWUTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C2=NC=NC3=C2C=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C2=NC=NC3=C2C=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 21 0 0 0 0 0 0 0 1 -1