(1r,4r)-4-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol

• ChemBase编号: 855487
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-15-8-6-14(7-9-15)21-19-16-10-11-20-12-17(16)22-18(23-19)13-4-2-1-3-5-13/h1-5,14-15,20,24H,6-12H2,(H,21,22,23)/t14-,15-
• InChIKey: PNCJUZVIVJXTKZ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• 别名: trans-4-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09320706
• LogD (pH = 7.4): 1.8486972
• Log P: 2.6492214
• 摩尔折射率: 107.3598 cm^3
• 极化性: 37.137135 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 1.11
• LOG S: -1.51
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 3