3,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 566507
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c12c(sc(c1C)C(=O)NCCSc1ccc(cc1)C)ncn(c2=O)C
• Canonical SMILES: Cc1ccc(cc1)SCCNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C18H19N3O2S2/c1-11-4-6-13(7-5-11)24-9-8-19-16(22)15-12(2)14-17(25-15)20-10-21(3)18(14)23/h4-7,10H,8-9H2,1-3H3,(H,19,22)
• InChIKey: WZJDHICPYZJAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.605214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2986705
• LogD (pH = 7.4): 3.2987063
• Log P: 3.298707
• 摩尔折射率: 104.9545 cm^3
• 极化性: 38.22288 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5