N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 423128
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C20H25N3O2/c1-5-23-14(4)11-13(3)17(20(23)25)19(24)22-18(15-6-7-15)16-10-12(2)8-9-21-16/h8-11,15,18H,5-7H2,1-4H3,(H,22,24)
• InChIKey: KIMQZDDJLOGDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0651212
• LogD (pH = 7.4): 2.1399336
• Log P: 2.140984
• 摩尔折射率: 99.2469 cm^3
• 极化性: 37.44738 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.04
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5