N-butyl-N-methyl-3-({[(1R,2S)-2-phenylcyclohexyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 345428
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(n2c(n1)cccc2)CN[C@H]1[C@H](c2ccccc2)CCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN[C@@H]1CCCC[C@H]1c1ccccc1)cccc2)C
• InChI: InChI=1S/C26H34N4O/c1-3-4-17-29(2)26(31)25-23(30-18-11-10-16-24(30)28-25)19-27-22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-7,10-13,16,18,21-22,27H,3-4,8-9,14-15,17,19H2,1-2H3/t21-,22+/m0/s1
• InChIKey: PWQMARARBFDSEX-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({[(1R,2S)-2-phenylcyclohexyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({[(1R,2S)-2-phenylcyclohexyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[(1R*,2S*)-2-phenylcyclohexyl]amino}methyl)imidazo[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): 1.4227028
• LogD (pH = 7.4): 2.7213762
• Log P: 4.5436883
• 摩尔折射率: 127.0161 cm^3
• 极化性: 48.55387 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.89
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6