6-methyl-2-oxo-N-[3-(pyridin-4-yl)propyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 698453
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCCc1ccncc1
• InChI: InChI=1S/C15H17N3O2/c1-11-9-13(10-14(19)18-11)15(20)17-6-2-3-12-4-7-16-8-5-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: ZSVMXJIOLPGDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[3-(pyridin-4-yl)propyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[3-(pyridin-4-yl)propyl]-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(3-pyridin-4-ylpropyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19405021
• LogD (pH = 7.4): 0.3089049
• Log P: 0.31075248
• 摩尔折射率: 78.3942 cm^3
• 极化性: 29.051514 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: -0.04
• LOG S: -1.16
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5