N4-(cyclohex-1-en-1-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 600908
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCC1=CCCCC1
• Canonical SMILES: CN1CCN(CC1)c1cc(NCC2=CCCCC2)nc(n1)N
• InChI: InChI=1S/C16H26N6/c1-21-7-9-22(10-8-21)15-11-14(19-16(17)20-15)18-12-13-5-3-2-4-6-13/h5,11H,2-4,6-10,12H2,1H3,(H3,17,18,19,20)
• InChIKey: QAIFZKJLZOXGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(cyclohex-1-en-1-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(cyclohex-1-en-1-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(cyclohex-1-en-1-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.046612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7026802
• LogD (pH = 7.4): 1.9240246
• Log P: 2.3031096
• 摩尔折射率: 95.1862 cm^3
• 极化性: 33.87409 Å^3
• 极化表面积: 70.31 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: 2.98
• LOG S: -2.94
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4