N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 573384
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C20H21N5O2S/c1-20(2,24-18(26)15-6-4-10-28-15)19(27)25-9-7-14-16(23-12-22-14)17(25)13-5-3-8-21-11-13/h3-6,8,10-12,17H,7,9H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: ZBIIXAXEGIGHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-oxo-2-(4-pyridin-3-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.114838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6044573
• LogD (pH = 7.4): 1.2217522
• Log P: 1.2426504
• 摩尔折射率: 106.133 cm^3
• 极化性: 40.334007 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.09
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4