1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 453578
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C15H23N7O/c1-2-21-11-18-20-14(21)6-8-17-15-16-7-5-13(19-15)22-9-3-4-12(23)10-22/h5,7,11-12,23H,2-4,6,8-10H2,1H3,(H,16,17,19)
• InChIKey: RZKCSJXSZCOMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.814295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0242689
• LogD (pH = 7.4): 0.048421357
• Log P: 0.21547817
• 摩尔折射率: 92.563 cm^3
• 极化性: 32.691166 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.97
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6