2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 645275
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O3/c1-5-22-24(25(30)26-14-13-19-9-11-21(31-4)12-10-19)23(29)16-18(3)28(22)17-20-8-7-15-27(20)6-2/h9-12,16,20H,5-8,13-15,17H2,1-4H3,(H,26,30)
• InChIKey: JPFFGIQWUYCYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.456234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32661688
• LogD (pH = 7.4): 2.056757
• Log P: 3.283924
• 摩尔折射率: 127.6762 cm^3
• 极化性: 47.99692 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6