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

• ChemBase编号: 623158
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: COCc1n(CCc2ccccc2Cl)c(C)cc(=O)c1C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C25H25ClN4O3/c1-17-13-22(31)24(25(32)27-14-19-15-29-11-6-5-9-23(29)28-19)21(16-33-2)30(17)12-10-18-7-3-4-8-20(18)26/h3-9,11,13,15H,10,12,14,16H2,1-2H3,(H,27,32)
• InChIKey: ZWXAKXURVGHKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3348427
• LogD (pH = 7.4): 2.8564684
• Log P: 2.8705657
• 摩尔折射率: 131.7786 cm^3
• 极化性: 48.673393 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: 2.14
• LOG S: -5.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7