1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 679115
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(NC(c2ccc(n3ncnc3)cc2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H23N7O/c1-14(15-2-4-16(5-3-15)26-13-20-12-22-26)23-19-21-9-6-18(24-19)25-10-7-17(27)8-11-25/h2-6,9,12-14,17,27H,7-8,10-11H2,1H3,(H,21,23,24)
• InChIKey: KNPZYKBONWDZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.336328
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5446322
• LogD (pH = 7.4): 1.6106462
• Log P: 1.7622076
• 摩尔折射率: 107.8957 cm^3
• 极化性: 39.380116 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5