5-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 682406
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c(N2CCN(CC2)c2cnccc2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCN(CC1)c1cccnc1)C
• InChI: InChI=1S/C14H18N6/c1-11-9-17-14(15)18-13(11)20-7-5-19(6-8-20)12-3-2-4-16-10-12/h2-4,9-10H,5-8H2,1H3,(H2,15,17,18)
• InChIKey: KYWYUIITIOZAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-methyl-4-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.621304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.117592216
• LogD (pH = 7.4): 1.4695501
• Log P: 1.6360856
• 摩尔折射率: 81.5437 cm^3
• 极化性: 29.054024 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: 1.11
• LOG S: -2.14
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2