1-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 768362
• 分子式: C13H23N5
• 平均质量: 249.35522
• 单一同位素质量: 249.19534576
• SMILES: n1c(N2CCC(N(C)C)CCC2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C13H23N5/c1-10-9-15-13(14)16-12(10)18-7-4-5-11(6-8-18)17(2)3/h9,11H,4-8H2,1-3H3,(H2,14,15,16)
• InChIKey: XCVUQWGISNSOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine
• 别名: 1-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine

理论计算性质

JChem

• Acid pKa: 17.62472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0296776
• LogD (pH = 7.4): -0.9646248
• Log P: 1.659687
• 摩尔折射率: 77.2477 cm^3
• 极化性: 28.10684 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.37
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2