N,N-diethyl-3-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 315434
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c12c(sc(c2C)C(=O)N(CC)CC)ncn(c1=O)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)c(s2)C(=O)N(CC)CC)C(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-6-19(7-2)17(23)14-11(5)13-15(24-14)18-9-20(16(13)22)12(8-21)10(3)4/h9-10,12,21H,6-8H2,1-5H3
• InChIKey: FWZUHTPSYLPDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-3-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-3-[1-(hydroxymethyl)-2-methylpropyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1662571
• LogD (pH = 7.4): 2.1662927
• Log P: 2.1662931
• 摩尔折射率: 96.9628 cm^3
• 极化性: 35.530563 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6