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

• ChemBase编号: 233175
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c12c(sc(c1C)C(=O)N(CC)CC)nc([nH]c2=O)CCl
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl)CC
• InChI: InChI=1S/C13H16ClN3O2S/c1-4-17(5-2)13(19)10-7(3)9-11(18)15-8(6-14)16-12(9)20-10/h4-6H2,1-3H3,(H,15,16,18)
• InChIKey: XNPCXDSYEQLGFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04635825
• PubChem SID: 164289085
• PubChem CID: 2452077

理论计算性质

• Acid pKa: 9.216913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9146142
• LogD (pH = 7.4): 1.9088775
• Log P: 1.9146913
• 摩尔折射率: 81.6031 cm^3
• 极化性: 29.443676 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C
• 疏水性(logP): 0.994

产品相关信息

• 纯度: 95%