2-methyl-6-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 778757
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(nc(nc(c1)N)C)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C14H18N6/c1-11-17-13(15)10-14(18-11)20-8-6-19(7-9-20)12-2-4-16-5-3-12/h2-5,10H,6-9H2,1H3,(H2,15,17,18)
• InChIKey: AEAKLAWGJXNVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5819095
• LogD (pH = 7.4): 0.035475064
• Log P: 1.8190031
• 摩尔折射率: 81.4944 cm^3
• 极化性: 29.045914 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: 0.87
• LOG S: -1.41
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2