N-butyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 331904
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CCO)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC1CCO)cccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-3-4-11-22(2)20(26)19-17(24-13-6-5-9-18(24)21-19)15-23-12-7-8-16(23)10-14-25/h5-6,9,13,16,25H,3-4,7-8,10-12,14-15H2,1-2H3
• InChIKey: PWSMSDOUNTZQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.924107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.132478
• LogD (pH = 7.4): 0.6413106
• Log P: 1.4641113
• 摩尔折射率: 105.0989 cm^3
• 极化性: 39.639874 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 8