N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 475029
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H15N5O/c1-8-11(15-7-14-8)12(18)16-10-6-13-9-4-2-3-5-17(9)10/h6-7H,2-5H2,1H3,(H,14,15)(H,16,18)
• InChIKey: DMLCESFCNHBKER-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}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.455228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7517983
• LogD (pH = 7.4): -0.041941494
• Log P: -0.012834698
• 摩尔折射率: 68.0571 cm^3
• 极化性: 24.857141 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.83
• LOG S: -1.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2