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

• ChemBase编号: 515898
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(sc(c2CC)C)ncnc1N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2S/c1-3-13-12(2)25-18-16(13)17(19-11-20-18)22-5-4-14(15(23)10-22)21-6-8-24-9-7-21/h11,14-15,23H,3-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RQPLPGXPCZHXEP-HUUCEWRRSA-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-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0768923
• LogD (pH = 7.4): 2.530672
• Log P: 2.7175856
• 摩尔折射率: 101.0783 cm^3
• 极化性: 38.518993 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.5
• LOG S: -2.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3