N,N,3-trimethyl-2-[(trimethylpyrimidin-4-yl)amino]butanamide

• ChemBase编号: 579269
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nc(nc(c1C)C)C)NC(C(=O)N(C)C)C(C)C
• Canonical SMILES: Cc1nc(NC(C(=O)N(C)C)C(C)C)c(c(n1)C)C
• InChI: InChI=1S/C14H24N4O/c1-8(2)12(14(19)18(6)7)17-13-9(3)10(4)15-11(5)16-13/h8,12H,1-7H3,(H,15,16,17)
• InChIKey: VJJODOUZQWDIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-2-[(trimethylpyrimidin-4-yl)amino]butanamide
• IUPAC传统名: N,N,3-trimethyl-2-[(trimethylpyrimidin-4-yl)amino]butanamide
• 别名: N~1~,N~1~-dimethyl-N~2~-(2,5,6-trimethylpyrimidin-4-yl)valinamide

理论计算性质

JChem

• Acid pKa: 15.960836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7497854
• LogD (pH = 7.4): 1.9445345
• Log P: 2.040291
• 摩尔折射率: 78.6764 cm^3
• 极化性: 29.069006 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4