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

• ChemBase编号: 637676
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCSc1ncn[nH]1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H19N7OS/c21-10-2-1-6-20(8-10)11-3-4-14-12(18-11)15-5-7-22-13-16-9-17-19-13/h3-4,9-10,21H,1-2,5-8H2,(H,14,15,18)(H,16,17,19)
• InChIKey: SEYIJLMLRVPWGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.577922
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.09112136
• LogD (pH = 7.4): 0.6986744
• Log P: 0.68180853
• 摩尔折射率: 90.4936 cm^3
• 极化性: 32.245716 Å^3
• 极化表面积: 102.85 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: 3
• Log P: 1.73
• LOG S: -3.02
• 极化表面积: 102.85 Å^2
• 可自由旋转的化学键: 6