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

• ChemBase编号: 434699
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H20N4O/c1-9-7-10(2)18-14-13(9)15(17-8-16-14)19-11-3-5-12(20)6-4-11/h7-8,11-12,20H,3-6H2,1-2H3,(H,16,17,18,19)/t11-,12-
• InChIKey: QHOKTCDWTQOHCT-HAQNSBGRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6464138
• LogD (pH = 7.4): 1.6568393
• Log P: 1.6569738
• 摩尔折射率: 81.0401 cm^3
• 极化性: 30.087399 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 1.31
• LOG S: -2.31
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 2