methyl 3-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate

• ChemBase编号: 503456
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c12c(=O)n(cnc1scc2C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C11H12N2O3S/c1-7-5-17-10-9(7)11(15)13(6-12-10)4-3-8(14)16-2/h5-6H,3-4H2,1-2H3
• InChIKey: IFXJYDVQDQHAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate
• IUPAC传统名: methyl 3-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}propanoate
• 别名: methyl 3-(5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2685103
• LogD (pH = 7.4): 1.269159
• Log P: 1.2691673
• 摩尔折射率: 64.6561 cm^3
• 极化性: 23.671535 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.05
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4