methyl (2R)-2-[6-(diethylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoate

• ChemBase编号: 434259
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c12c(sc(c2C)C(=O)N(CC)CC)ncn(c1=O)[C@@H](C(=O)OC)C
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)[C@@H](C(=O)OC)C)CC
• InChI: InChI=1S/C16H21N3O4S/c1-6-18(7-2)15(21)12-9(3)11-13(24-12)17-8-19(14(11)20)10(4)16(22)23-5/h8,10H,6-7H2,1-5H3/t10-/m1/s1
• InChIKey: GAKSQGJZJNFPEI-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[6-(diethylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoate
• IUPAC传统名: methyl (2R)-2-[6-(diethylcarbamoyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
• 别名: methyl (2R)-2-[6-[(diethylamino)carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7449614
• LogD (pH = 7.4): 1.7449665
• Log P: 1.7449665
• 摩尔折射率: 92.6037 cm^3
• 极化性: 33.902725 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6