N,5-dimethyl-4-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 601549
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c12c(c(c(s1)C(=O)N(Cc1nc(sc1)C(C)C)C)C)c(=O)[nH]cn2
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)[nH]cn2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H18N4O2S2/c1-8(2)14-19-10(6-23-14)5-20(4)16(22)12-9(3)11-13(21)17-7-18-15(11)24-12/h6-8H,5H2,1-4H3,(H,17,18,21)
• InChIKey: MGFJHDVRFNRONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4457197
• LogD (pH = 7.4): 2.4447854
• Log P: 2.4463575
• 摩尔折射率: 95.8031 cm^3
• 极化性: 34.883747 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4