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

• ChemBase编号: 392752
• 分子式: C11H13N5O
• 平均质量: 231.25382
• 单一同位素质量: 231.11201006
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C11H13N5O/c17-11(10-12-4-5-13-10)15-9-7-14-8-3-1-2-6-16(8)9/h4-5,7H,1-3,6H2,(H,12,13)(H,15,17)
• InChIKey: CCUDJDWHJBXVBK-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}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-imidazole-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.334698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33411914
• LogD (pH = 7.4): 0.2820735
• Log P: 0.3133389
• 摩尔折射率: 63.0653 cm^3
• 极化性: 23.103176 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: 0.3
• LOG S: -2.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2