N-benzyl-3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 852698
• 分子式: C22H21ClN4OS
• 平均质量: 424.94634
• 单一同位素质量: 424.11245999
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H21ClN4OS/c1-26(15-16-7-3-2-4-8-16)22(28)21-18(27-12-6-5-9-20(27)25-21)14-24-13-17-10-11-19(23)29-17/h2-12,24H,13-15H2,1H3
• InChIKey: TWQBKJVSPOQQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[(5-chloro-2-thienyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1434934
• LogD (pH = 7.4): 3.7402108
• Log P: 4.0536103
• 摩尔折射率: 117.6415 cm^3
• 极化性: 44.77755 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.34
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7