3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 791968
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCO)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-17-8-7-12-26-19(16-24(2)14-15-27)20(23-21(17)26)22(28)25(3)13-11-18-9-5-4-6-10-18/h4-10,12,27H,11,13-16H2,1-3H3
• InChIKey: DPSVFVPCUGOXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.117579825
• LogD (pH = 7.4): 1.7683756
• Log P: 2.1412437
• 摩尔折射率: 113.5575 cm^3
• 极化性: 42.51832 Å^3
• 极化表面积: 61.08 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: 2.14
• LOG S: -3.8
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 8