3-[5-(2,5-dimethylphenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one

• ChemBase编号: 478994
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(ncn(c1=O)C1C(=O)N(CC1)C)sc(c2c1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1c(C)sc2c1c(=O)n(cn2)C1CCN(C1=O)C)C
• InChI: InChI=1S/C20H21N3O2S/c1-11-5-6-12(2)14(9-11)16-13(3)26-18-17(16)20(25)23(10-21-18)15-7-8-22(4)19(15)24/h5-6,9-10,15H,7-8H2,1-4H3
• InChIKey: HATGYQTXUDATHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylphenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-[5-(2,5-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one
• 别名: 5-(2,5-dimethylphenyl)-6-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.311357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.433555
• LogD (pH = 7.4): 3.4335685
• Log P: 3.4335687
• 摩尔折射率: 104.6786 cm^3
• 极化性: 39.5809 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2