5-methyl-4-[1-(pyrimidin-4-yl)piperidin-4-yl]pyrimidine

• ChemBase编号: 551526
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: N1(c2ncncc2)CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C14H17N5/c1-11-8-16-10-18-14(11)12-3-6-19(7-4-12)13-2-5-15-9-17-13/h2,5,8-10,12H,3-4,6-7H2,1H3
• InChIKey: XQBIZSOWXKPTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(pyrimidin-4-yl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(pyrimidin-4-yl)piperidin-4-yl]pyrimidine
• 别名: 5-methyl-4-(1-pyrimidin-4-ylpiperidin-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5498025
• LogD (pH = 7.4): 1.7401055
• Log P: 1.7432202
• 摩尔折射率: 75.5576 cm^3
• 极化性: 27.644722 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: 0.61
• LOG S: -2.44
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2