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

• ChemBase编号: 461159
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NCCN1CCCC1)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)14-7-6-13(16(21)18(14)3)15(20)17-8-11-19-9-4-5-10-19/h6-7,12H,4-5,8-11H2,1-3H3,(H,17,20)
• InChIKey: HRASRBFVYOJGKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.150146
• LogD (pH = 7.4): -0.4064668
• Log P: 0.7585244
• 摩尔折射率: 86.11 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 52.65 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: 0.91
• LOG S: -2.1
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5