4,5-dimethyl-6-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 567220
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(nc(nc(c1C)C)N)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C15H20N6/c1-11-12(2)18-15(16)19-14(11)21-9-7-20(8-10-21)13-3-5-17-6-4-13/h3-6H,7-10H2,1-2H3,(H2,16,18,19)
• InChIKey: DKYDJZIYKHPSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.80249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9896776
• LogD (pH = 7.4): 0.4210258
• Log P: 1.7674558
• 摩尔折射率: 86.1352 cm^3
• 极化性: 30.81173 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.71
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2