(3R,4R)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 491379
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(sc(c2CC)C)ncnc1N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N4O2S/c1-3-14-12(2)26-19-17(14)18(20-11-21-19)23-9-6-15(16(25)10-23)22-7-4-13(24)5-8-22/h11,13,15-16,24-25H,3-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KQKJYENJMPWNJC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.16332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83205664
• LogD (pH = 7.4): 0.85279155
• Log P: 2.2541456
• 摩尔折射率: 105.7281 cm^3
• 极化性: 40.285187 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.06
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3