1-(2-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 678157
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N7O/c26-14-7-4-10-25(12-14)16-8-9-19-18(22-16)20-11-15-21-17(24-23-15)13-5-2-1-3-6-13/h1-3,5-6,8-9,14,26H,4,7,10-12H2,(H,19,20,22)(H,21,23,24)
• InChIKey: GPEWCDJWOAHHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.42204
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.20761041
• LogD (pH = 7.4): 1.1117653
• Log P: 1.4227517
• 摩尔折射率: 113.3199 cm^3
• 极化性: 37.55369 Å^3
• 极化表面积: 102.85 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: 3
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 102.85 Å^2
• 可自由旋转的化学键: 5