4-[(5,6-dimethylpyridin-3-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 479277
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(C(=O)NC(CCC(=O)NC)(C)C)cc(c(nc1)C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cnc(c(c1)C)C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10-8-12(9-17-11(10)2)14(20)18-15(3,4)7-6-13(19)16-5/h8-9H,6-7H2,1-5H3,(H,16,19)(H,18,20)
• InChIKey: DFWXZMCKNUJVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,6-dimethylpyridin-3-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(5,6-dimethylpyridin-3-yl)formamido]-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.402519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5153489
• LogD (pH = 7.4): 0.59115875
• Log P: 0.5922237
• 摩尔折射率: 78.8238 cm^3
• 极化性: 29.90031 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: 0.88
• LOG S: -1.98
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5