N-[4-(methylsulfanyl)phenyl]-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 527036
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Nc1ccc(SC)cc1)C2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H19N5OS/c1-26-15-6-4-14(5-7-15)21-19(25)24-10-8-16-17(12-24)23-18(22-16)13-3-2-9-20-11-13/h2-7,9,11H,8,10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HATXOHQHUZNNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-[4-(methylthio)phenyl]-2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.444703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.010008
• LogD (pH = 7.4): 2.1761196
• Log P: 2.178741
• 摩尔折射率: 115.4374 cm^3
• 极化性: 39.954582 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3