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

• ChemBase编号: 728336
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5O/c1-11-5-6-14-18-12(10-20(14)9-11)16(22)19-15-8-17-13-4-2-3-7-21(13)15/h5-6,8-10H,2-4,7H2,1H3,(H,19,22)
• InChIKey: NQCRWBUTLRGUFH-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}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.775683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.077883
• LogD (pH = 7.4): 1.7124056
• Log P: 1.7398393
• 摩尔折射率: 85.1809 cm^3
• 极化性: 30.973675 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.9
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2