4-(4-methylpiperazin-1-yl)-6-(5-methylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 569343
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(cc(nc1N)c1cc(cnc1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cncc(c1)C
• InChI: InChI=1S/C15H20N6/c1-11-7-12(10-17-9-11)13-8-14(19-15(16)18-13)21-5-3-20(2)4-6-21/h7-10H,3-6H2,1-2H3,(H2,16,18,19)
• InChIKey: AQYIWJRGWDNTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-(5-methylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-(5-methylpyridin-3-yl)pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-(5-methylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.688927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.977845
• LogD (pH = 7.4): 1.3690456
• Log P: 1.7780411
• 摩尔折射率: 85.8094 cm^3
• 极化性: 32.646786 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.32
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2