10660994 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 8 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 12 6 7 10 9 17 13 17 13 30 31 8 11 9 12 9 13 14 23 15 24 16 15 25 26 18 19 27 20 28 21 29 22 32 22 33 34 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 5.4641 3.7891 6.4225 6.8036 5.463 4.0981 4.5981 5.0981 5.4071 2.7736 3.4131 4.5981 5.783 2.0707 2.3926 3.732 7.1254 2.866 3.732 2 2.866 2 2.5889 3.6115 1.4648 1.9795 7.7314 2.866 4.269 5.8726 4.8552 1.4631 2.866 1.4631 1.8683 -0.2195 0.0127 -1.7466 -2.9027 -1.1706 0.3683 -1.1706 -0.2195 0.0127 -1.9553 1.3683 -1.9553 -0.756 -1.7466 1.8683 -0.756 1.3683 2.8683 1.8683 3.3683 2.8683 0.6046 -2.5427 -0.6247 -2.209 -0.6247 0.7483 3.1783 -3.3683 -3.0246 1.5583 3.9883 3.1783 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 4 6 6 7 8 8 10 11 14 16 16 18 19 20 21 6 7 10 9 17 13 17 8 11 9 9 13 14 15 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA0000000000000000000000000000001600000003C588000000000005801FE00001E00100000000C0CC19E043DF0F74C1800A803B677640082802D3712A009D821B874D88868FAC0DDF1942588688002C8C9E71889C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminopyrimido[5,4-a]indolizin-10-yl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-amino-10-pyrimido[5,4-a]indolizinyl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminopyrimido[5,4-a]indolizin-10-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminopyrimido[5,4-a]indolizin-10-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-azanylpyrimido[5,4-a]indolizin-10-yl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminopyrimid[5,4-a]indolizin-10-yl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12N4O/c18-17-13-12-8-4-5-9-21(12)15(14(13)19-10-20-17)16(22)11-6-2-1-3-7-11/h1-10H,(H2,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVDMGYJOJAHWDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.10111102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC=N3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC=N3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.10111102 22 0 0 0 0 0 0 0 1 -1