3-(azepan-1-ylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 494793
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCCCC1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-20-11-10-17-29-22(19-28-15-8-3-4-9-16-28)23(26-24(20)29)25(30)27(2)18-14-21-12-6-5-7-13-21/h5-7,10-13,17H,3-4,8-9,14-16,18-19H2,1-2H3
• InChIKey: SKXROHNNUDZZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-ylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-(azepan-1-ylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-(1-azepanylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4190375
• LogD (pH = 7.4): 3.1919076
• Log P: 4.126281
• 摩尔折射率: 124.0082 cm^3
• 极化性: 46.7092 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 4.2
• LOG S: -4.77
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6