6-chloro-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 315575
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(nc2n(c1CNCC1(C(C1)(C)C)c1ccccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC1(CC1(C)C)c1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C23H27ClN4O/c1-22(2)14-23(22,16-8-6-5-7-9-16)15-25-12-18-20(21(29)27(3)4)26-19-11-10-17(24)13-28(18)19/h5-11,13,25H,12,14-15H2,1-4H3
• InChIKey: HACPLZFFGBVWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N,N-dimethylimidazo[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): 0.4145777
• LogD (pH = 7.4): 1.950627
• Log P: 3.405235
• 摩尔折射率: 117.8253 cm^3
• 极化性: 44.88259 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.67
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6