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

• ChemBase编号: 427513
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-11(2)15-9-8-14(18(23)21-15)19(24)22-17(13-6-7-13)16-12(3)5-4-10-20-16/h4-5,8-11,13,17H,6-7H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: WQZCESWRTSSNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.692624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1582549
• LogD (pH = 7.4): 2.2038195
• Log P: 2.204634
• 摩尔折射率: 94.3152 cm^3
• 极化性: 35.608192 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.29
• LOG S: -1.38
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5