2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 731054
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H18N4O2/c1-12(19(25)23-9-8-15-16(10-23)22-11-21-15)24-17-7-3-5-13-4-2-6-14(18(13)17)20(24)26/h2-7,11-12H,8-10H2,1H3,(H,21,22)
• InChIKey: OOIRYCZOLRTXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51995087
• LogD (pH = 7.4): 1.0345771
• Log P: 1.0512478
• 摩尔折射率: 97.6364 cm^3
• 极化性: 38.051796 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2