1-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 540143
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(O)CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(O)CCCCC1
• InChI: InChI=1S/C16H22N4O/c1-11-8-12(2)20-15-13(11)14(18-10-19-15)17-9-16(21)6-4-3-5-7-16/h8,10,21H,3-7,9H2,1-2H3,(H,17,18,19,20)
• InChIKey: ZKAOSABFJOVACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• 别名: 1-{[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.404777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.266712
• LogD (pH = 7.4): 2.2772233
• Log P: 2.277359
• 摩尔折射率: 85.5525 cm^3
• 极化性: 31.92911 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.98
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3