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

• ChemBase编号: 430733
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H17N5O/c1-15-13-10(5-4-7-16-13)14(20)18-12-9-17-11-6-2-3-8-19(11)12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)(H,18,20)
• InChIKey: YKAPYOUSYAKCLD-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-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(methylamino)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.342905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.705565
• LogD (pH = 7.4): 1.522407
• Log P: 1.5538273
• 摩尔折射率: 78.9837 cm^3
• 极化性: 28.332998 Å^3
• 极化表面积: 71.84 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: 2.38
• LOG S: -3.21
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3