N,N-bis(2-hydroxyethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 642769
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc2n(c1)cc(n2)C)CCO
• InChI: InChI=1S/C13H17N3O3/c1-10-8-16-9-11(2-3-12(16)14-10)13(19)15(4-6-17)5-7-18/h2-3,8-9,17-18H,4-7H2,1H3
• InChIKey: BJPGQDQDVOLUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N,N-bis(2-hydroxyethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.272476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8408853
• LogD (pH = 7.4): -1.211868
• Log P: -1.191292
• 摩尔折射率: 71.9843 cm^3
• 极化性: 26.540436 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.42
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5