N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 403391
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1cn(cc1)C
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)Cc1ccn(c1)C
• InChI: InChI=1S/C14H17N3O2/c1-10-6-11(2)17(14(19)7-10)15-13(18)8-12-4-5-16(3)9-12/h4-7,9H,8H2,1-3H3,(H,15,18)
• InChIKey: NHBQDITVRWXYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.244404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0107396
• LogD (pH = 7.4): 1.0101964
• Log P: 1.0107465
• 摩尔折射率: 75.3897 cm^3
• 极化性: 27.579317 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.83
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 3