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

• ChemBase编号: 493174
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-9-8-15-27-20(17-26-13-6-7-14-26)21(24-22(18)27)23(28)25(2)16-12-19-10-4-3-5-11-19/h3-5,8-11,15H,6-7,12-14,16-17H2,1-2H3
• InChIKey: XWZCPDZESCUWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-(2-phenylethyl)-3-(1-pyrrolidinylmethyl)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): 0.8340016
• LogD (pH = 7.4): 2.5899081
• Log P: 3.2371433
• 摩尔折射率: 114.8062 cm^3
• 极化性: 43.020473 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: 3.08
• LOG S: -4.02
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6