4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 426044
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)nc[nH]3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C19H20N4O/c24-18-9-14(10-22-8-6-16-17(11-22)21-12-20-16)15-5-1-3-13-4-2-7-23(18)19(13)15/h1,3,5,9,12H,2,4,6-8,10-11H2,(H,20,21)
• InChIKey: ZOZOIQLEWKLZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.021506445
• LogD (pH = 7.4): 0.97556674
• Log P: 1.0916988
• 摩尔折射率: 94.4319 cm^3
• 极化性: 35.43283 Å^3
• 极化表面积: 52.23 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: 1.91
• LOG S: -3.17
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2