methyl 4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]benzoate

• ChemBase编号: 361325
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nc2n(c1CNCc1ccc(C(=O)OC)cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O3/c1-29-22(28)17-9-7-16(8-10-17)14-23-15-18-20(21(27)25-11-4-5-12-25)24-19-6-2-3-13-26(18)19/h2-3,6-10,13,23H,4-5,11-12,14-15H2,1H3
• InChIKey: WSBHRNRJHBTAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]benzoate
• 别名: methyl 4-[({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22398332
• LogD (pH = 7.4): 1.4912996
• Log P: 2.0554898
• 摩尔折射率: 111.7406 cm^3
• 极化性: 41.98538 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6