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

• ChemBase编号: 506824
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H15N3O3/c1-9-5-10(6-13(18)17-9)14(19)16-8-11-7-12(20-2)3-4-15-11/h3-7H,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OZQSSLMXVBZDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81038713
• LogD (pH = 7.4): -0.50470704
• Log P: -0.49867675
• 摩尔折射率: 74.9792 cm^3
• 极化性: 27.908281 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.09
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4