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

• ChemBase编号: 853583
• 分子式: C21H21ClN6O
• 平均质量: 408.88404
• 单一同位素质量: 408.146537
• SMILES: c1(nc2n(c1CNCc1ccc(n3nccc3)cc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccc(cc1)n1cccn1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H21ClN6O/c1-26(2)21(29)20-18(27-14-16(22)6-9-19(27)25-20)13-23-12-15-4-7-17(8-5-15)28-11-3-10-24-28/h3-11,14,23H,12-13H2,1-2H3
• InChIKey: FDQPNBTYAQBEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({[4-(pyrazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[4-(1H-pyrazol-1-yl)benzyl]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): -0.12729058
• LogD (pH = 7.4): 1.6072888
• Log P: 2.3360784
• 摩尔折射率: 115.3408 cm^3
• 极化性: 43.55774 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: 1.31
• LOG S: -5.18
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6