N,4-dimethyl-4-[(4-propylpyrimidin-5-yl)formamido]pentanamide

• ChemBase编号: 859405
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(c1c(ncnc1)CCC)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CCCc1ncncc1C(=O)NC(CCC(=O)NC)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-6-12-11(9-17-10-18-12)14(21)19-15(2,3)8-7-13(20)16-4/h9-10H,5-8H2,1-4H3,(H,16,20)(H,19,21)
• InChIKey: CREBBLRFFNTDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-[(4-propylpyrimidin-5-yl)formamido]pentanamide
• IUPAC传统名: N,4-dimethyl-4-[(4-propylpyrimidin-5-yl)formamido]pentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.42677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5180524
• LogD (pH = 7.4): 0.5180683
• Log P: 0.5180689
• 摩尔折射率: 81.8317 cm^3
• 极化性: 30.942629 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.92
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7