3-[(dimethylamino)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 327077
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C16H22N4O2/c1-12-5-4-6-14-17-13(9-20(12)14)15(21)19-8-7-16(22,11-19)10-18(2)3/h4-6,9,22H,7-8,10-11H2,1-3H3
• InChIKey: HVCHVYKTZUGOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3575377
• LogD (pH = 7.4): -1.7547003
• Log P: -0.1565334
• 摩尔折射率: 86.3535 cm^3
• 极化性: 32.210255 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.2
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3