12-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 764803
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1Cc2c([nH]cn2)CC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H16N4O2S/c23-17-16-11(3-5-19-17)12-7-10(1-2-15(12)25-16)18(24)22-6-4-13-14(8-22)21-9-20-13/h1-2,7,9H,3-6,8H2,(H,19,23)(H,20,21)
• InChIKey: CPXXEGIVPHCDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.434596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28139234
• LogD (pH = 7.4): 0.79590786
• Log P: 0.81257045
• 摩尔折射率: 95.6814 cm^3
• 极化性: 36.347816 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1