2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 232678
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c12c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)nc([nH]c2=O)CCl
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H16ClN3O2S/c1-8-4-5-11(9(2)6-8)19-16(23)14-10(3)13-15(22)20-12(7-18)21-17(13)24-14/h4-6H,7H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: SVSVSNSBIGOVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 2-(chloromethyl)-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

登记号

• MDL号: MFCD04624828
• PubChem SID: 164288588
• PubChem CID: 2402610

理论计算性质

• Acid pKa: 9.212798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0217357
• LogD (pH = 7.4): 4.015937
• Log P: 4.0218105
• 摩尔折射率: 98.85 cm^3
• 极化性: 35.31353 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.27

产品相关信息

• 纯度: 95%