N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 468679
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H16N4OS/c1-20-14-10(5-4-7-15-14)13(19)17-12-9-16-11-6-2-3-8-18(11)12/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)
• InChIKey: ZMTJHLLOJPWABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.570856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3949746
• LogD (pH = 7.4): 2.0307527
• Log P: 2.0592663
• 摩尔折射率: 81.5488 cm^3
• 极化性: 30.249928 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.11
• LOG S: -3.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3