2-(cyclopentylmethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 503472
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H30N4O3/c1-17-13-21(29)23(20(28(17)11-12-31-2)14-18-7-3-4-8-18)24(30)25-15-19-16-27-10-6-5-9-22(27)26-19/h5-6,9-10,13,16,18H,3-4,7-8,11-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: CPLQLJIAMRBOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methoxyethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7539933
• LogD (pH = 7.4): 2.2756205
• Log P: 2.2897162
• 摩尔折射率: 123.4282 cm^3
• 极化性: 45.762875 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.04
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7