6-chloro-3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 404595
• 分子式: C21H23ClN6O2
• 平均质量: 426.89932
• 单一同位素质量: 426.15710169
• SMILES: c1(nc2n(c1CNCc1cc3n(c(=O)n(c3cc1)C)C)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccc3c(c1)n(C)c(=O)n3C)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H23ClN6O2/c1-25(2)20(29)19-17(28-12-14(22)6-8-18(28)24-19)11-23-10-13-5-7-15-16(9-13)27(4)21(30)26(15)3/h5-9,12,23H,10-11H2,1-4H3
• InChIKey: CGJNXHBGIWOQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75828224
• LogD (pH = 7.4): 0.9553586
• Log P: 1.5124222
• 摩尔折射率: 117.1477 cm^3
• 极化性: 43.631054 Å^3
• 极化表面积: 73.19 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -5.17
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5