6-chloro-N,N-dimethyl-3-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 439279
• 分子式: C20H20ClN7O
• 平均质量: 409.8721
• 单一同位素质量: 409.14178598
• SMILES: c1(nc2n(c1CNCc1c(n3ncnc3)cccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccccc1n1ncnc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H20ClN7O/c1-26(2)20(29)19-17(27-11-15(21)7-8-18(27)25-19)10-22-9-14-5-3-4-6-16(14)28-13-23-12-24-28/h3-8,11-13,22H,9-10H2,1-2H3
• InChIKey: PRMFDFCCOOGYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8305732
• LogD (pH = 7.4): 0.9043279
• Log P: 1.6495588
• 摩尔折射率: 114.5149 cm^3
• 极化性: 42.686752 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.35
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 6