(1r,4r)-4-{[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol

• ChemBase编号: 412713
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(cnc(n1)N[C@@H]1CC[C@H](CC1)O)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C21H23N5O/c1-14-2-4-15(5-3-14)20-19(16-10-22-13-23-11-16)12-24-21(26-20)25-17-6-8-18(27)9-7-17/h2-5,10-13,17-18,27H,6-9H2,1H3,(H,24,25,26)/t17-,18-
• InChIKey: CXPOBORTGNDNPS-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8795238
• LogD (pH = 7.4): 2.8840063
• Log P: 2.8840637
• 摩尔折射率: 107.1517 cm^3
• 极化性: 42.543102 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.55
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4