6-[4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)piperidin-1-yl]-2-(propan-2-yl)pyrimidin-4-ol

• ChemBase编号: 466197
• 分子式: C16H26N8OS
• 平均质量: 378.49564
• 单一同位素质量: 378.19502849
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2nc(nc(c2)O)C(C)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C(C)C)N1CCC(CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H26N8OS/c1-11(2)15-18-13(10-14(25)19-15)24-7-4-12(5-8-24)17-6-9-26-16-20-21-22-23(16)3/h10-12,17H,4-9H2,1-3H3,(H,18,19,25)
• InChIKey: XBRJGLSTAOMLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)piperidin-1-yl]-2-(propan-2-yl)pyrimidin-4-ol
• IUPAC传统名: 2-isopropyl-6-[4-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyrimidin-4-ol
• 别名: 2-isopropyl-6-[4-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)piperidin-1-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.331341
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4955457
• LogD (pH = 7.4): 0.7637325
• Log P: 2.7652822
• 摩尔折射率: 117.742 cm^3
• 极化性: 38.95929 Å^3
• 极化表面积: 104.88 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: 7
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.41
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 7