N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 549502
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(c1[nH]c(=O)ccc1)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cccc(=O)[nH]1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-11-7-8-17-13(9-11)10-12(2)19(3)16(21)14-5-4-6-15(20)18-14/h4-9,12H,10H2,1-3H3,(H,18,20)
• InChIKey: ZMTUGQYWANLGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.568537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8428864
• LogD (pH = 7.4): 1.0343807
• Log P: 1.0401796
• 摩尔折射率: 83.0591 cm^3
• 极化性: 30.81393 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.11
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4