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

• ChemBase编号: 515466
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c12c(sc(c2C)C(=O)N(CC)CC)ncn(c1=O)C(CO)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C(CO)CC)CC
• InChI: InChI=1S/C16H23N3O3S/c1-5-11(8-20)19-9-17-14-12(15(19)21)10(4)13(23-14)16(22)18(6-2)7-3/h9,11,20H,5-8H2,1-4H3
• InChIKey: DAHWGQGSUTXEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8012891
• LogD (pH = 7.4): 1.80132
• Log P: 1.8013203
• 摩尔折射率: 92.4912 cm^3
• 极化性: 33.701023 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: 0.88
• LOG S: -2.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6