6-[4-(heptan-4-yl)piperazin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 352072
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: n1c(N2CCN(CC2)C(CCC)CCC)cc(nc1N)N
• Canonical SMILES: CCCC(N1CCN(CC1)c1cc(N)nc(n1)N)CCC
• InChI: InChI=1S/C15H28N6/c1-3-5-12(6-4-2)20-7-9-21(10-8-20)14-11-13(16)18-15(17)19-14/h11-12H,3-10H2,1-2H3,(H4,16,17,18,19)
• InChIKey: YVDVSYTXLYNMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(heptan-4-yl)piperazin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(heptan-4-yl)piperazin-1-yl]pyrimidine-2,4-diamine
• 别名: 6-[4-(1-propylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1834503
• LogD (pH = 7.4): 1.3622434
• Log P: 2.9223132
• 摩尔折射率: 90.5922 cm^3
• 极化性: 33.003 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6