1-cyclohexyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 345610
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H27N5/c1-14-12-15(2)22-18-17(14)19(21-13-20-18)24-10-8-23(9-11-24)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3
• InChIKey: KZFKFQVCYFJOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-cyclohexylpiperazin-1-yl)-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46440846
• LogD (pH = 7.4): 2.1539776
• Log P: 3.5260777
• 摩尔折射率: 99.6555 cm^3
• 极化性: 37.64343 Å^3
• 极化表面积: 45.15 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: 2.89
• LOG S: -3.03
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2