6-chloro-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 478609
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(nc2n(c1CNCCc1nc(cc(n1)C)C)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1nc(C)cc(n1)C)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C19H23ClN6O/c1-12-9-13(2)23-16(22-12)7-8-21-10-15-18(19(27)25(3)4)24-17-6-5-14(20)11-26(15)17/h5-6,9,11,21H,7-8,10H2,1-4H3
• InChIKey: KDSMBPAVAAROLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-N,N-dimethylimidazo[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): -1.2961454
• LogD (pH = 7.4): 0.45208576
• Log P: 1.3992716
• 摩尔折射率: 107.0365 cm^3
• 极化性: 40.013096 Å^3
• 极化表面积: 75.42 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: 0.74
• LOG S: -4.73
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6