2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 600533
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-16-5-3-4-6-20(16)18-9-11-25(14-18)12-10-23-22(27)19-7-8-21-24-17(2)13-26(21)15-19/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: HJDHTQIPOIOTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2619295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0202303
• LogD (pH = 7.4): 1.3085446
• Log P: 2.4018762
• 摩尔折射率: 109.6709 cm^3
• 极化性: 41.018085 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5