6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 509342
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(nc(nc(c1)CN)C)N[C@H](C1CCCCC1)C
• Canonical SMILES: NCc1cc(N[C@H](C2CCCCC2)C)nc(n1)C
• InChI: InChI=1S/C14H24N4/c1-10(12-6-4-3-5-7-12)16-14-8-13(9-15)17-11(2)18-14/h8,10,12H,3-7,9,15H2,1-2H3,(H,16,17,18)/t10-/m0/s1
• InChIKey: DGWCFHMJQRESET-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.976067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32962474
• LogD (pH = 7.4): 1.354327
• Log P: 2.4536166
• 摩尔折射率: 75.969 cm^3
• 极化性: 28.81015 Å^3
• 极化表面积: 63.83 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: 2
• Log P: 2.64
• LOG S: -2.26
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4