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

• ChemBase编号: 464634
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(nc2n(c1CNCC(O)COCC)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCOCC(CNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)O
• InChI: InChI=1S/C24H32N4O3/c1-4-31-17-20(29)15-25-16-21-22(26-23-18(2)9-8-13-28(21)23)24(30)27(3)14-12-19-10-6-5-7-11-19/h5-11,13,20,25,29H,4,12,14-17H2,1-3H3
• InChIKey: LPDOVSJROLPFRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43450287
• LogD (pH = 7.4): 1.2980744
• Log P: 2.1277955
• 摩尔折射率: 123.7251 cm^3
• 极化性: 46.893646 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.58
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 9