13-[(2-hydroxyethyl)amino]-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 311129
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c12n(c(cc(c1C#N)C)NCCO)c1c(n2)cccc1
• Canonical SMILES: OCCNc1cc(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C15H14N4O/c1-10-8-14(17-6-7-20)19-13-5-3-2-4-12(13)18-15(19)11(10)9-16/h2-5,8,17,20H,6-7H2,1H3
• InChIKey: AFGZYQZNQMEOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(2-hydroxyethyl)amino]-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 13-[(2-hydroxyethyl)amino]-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 1-[(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• CAS号: 305331-46-8
• MDL号: MFCD00656716

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3553215
• LogD (pH = 7.4): 1.4050863
• Log P: 1.4057623
• 摩尔折射率: 78.3943 cm^3
• 极化性: 29.841703 Å^3
• 极化表面积: 73.35 Å^2