(5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 648141
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnc1CO)C1CCN(c2nc(nc(c2)N)SCCCC)CC1)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H27N7OS/c1-3-4-9-26-17-19-13(18)10-14(20-17)24-7-5-12(6-8-24)16-22-21-15(11-25)23(16)2/h10,12,25H,3-9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: HTLRSCBNHFGABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833852
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.18072696
• LogD (pH = 7.4): 1.5219254
• Log P: 1.8882306
• 摩尔折射率: 109.5535 cm^3
• 极化性: 39.43431 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7