4-methyl-2-(piperidin-1-yl)-6-(pyrimidin-5-yl)pyrimidine

• ChemBase编号: 320431
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(nc(c2cncnc2)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1cncnc1)N1CCCCC1
• InChI: InChI=1S/C14H17N5/c1-11-7-13(12-8-15-10-16-9-12)18-14(17-11)19-5-3-2-4-6-19/h7-10H,2-6H2,1H3
• InChIKey: OMGDFVAJHXOZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(piperidin-1-yl)-6-(pyrimidin-5-yl)pyrimidine
• IUPAC传统名: 4-methyl-2-(piperidin-1-yl)-6-(pyrimidin-5-yl)pyrimidine
• 别名: 6-methyl-2-piperidin-1-yl-4,5'-bipyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.920483
• LogD (pH = 7.4): 1.9277732
• Log P: 1.9278669
• 摩尔折射率: 75.2589 cm^3
• 极化性: 29.095337 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.05
• LOG S: -2.81
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2