4-(4-methylpiperazin-1-yl)-6-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 421459
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: n1c(cc(nc1N)c1cncnc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cncnc1
• InChI: InChI=1S/C13H17N7/c1-19-2-4-20(5-3-19)12-6-11(17-13(14)18-12)10-7-15-9-16-8-10/h6-9H,2-5H2,1H3,(H2,14,17,18)
• InChIKey: PAQJDMHAEFDKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: 6-(4-methylpiperazin-1-yl)-4,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.64053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8880742
• LogD (pH = 7.4): 0.17403553
• Log P: 0.5587818
• 摩尔折射率: 79.5894 cm^3
• 极化性: 29.98606 Å^3
• 极化表面积: 84.06 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.24
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2