4-(cyclohex-1-en-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 673470
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1c(cc(nc1N)C1=CCCCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)C1=CCCCC1
• InChI: InChI=1S/C15H23N5/c1-19-7-9-20(10-8-19)14-11-13(17-15(16)18-14)12-5-3-2-4-6-12/h5,11H,2-4,6-10H2,1H3,(H2,16,17,18)
• InChIKey: VMZUTCPRVGBZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-1-en-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(cyclohex-1-en-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-cyclohex-1-en-1-yl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.777973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15734522
• LogD (pH = 7.4): 2.3012652
• Log P: 2.68321
• 摩尔折射率: 84.8305 cm^3
• 极化性: 30.971912 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: 2.29
• LOG S: -2.14
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2