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

• ChemBase编号: 719862
• 分子式: C21H23ClN6O
• 平均质量: 410.89992
• 单一同位素质量: 410.16218707
• SMILES: c1(nc2n(c1CNCCc1nc3c(n1C)cccc3)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1nc3c(n1C)cccc3)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H23ClN6O/c1-26(2)21(29)20-17(28-13-14(22)8-9-19(28)25-20)12-23-11-10-18-24-15-6-4-5-7-16(15)27(18)3/h4-9,13,23H,10-12H2,1-3H3
• InChIKey: WVCXBDOLWAGCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]amino}methyl)imidazo[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): -0.9691421
• LogD (pH = 7.4): 0.98810554
• Log P: 2.0703733
• 摩尔折射率: 114.8127 cm^3
• 极化性: 44.320465 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.07
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6