N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 693622
• 分子式: C16H18N4O3S2
• 平均质量: 378.46912
• 单一同位素质量: 378.08203246
• SMILES: c12c(sc(c1C)C(=O)N(Cc1nccs1)CCOC)ncn(c2=O)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)Cc1nccs1
• InChI: InChI=1S/C16H18N4O3S2/c1-10-12-14(18-9-19(2)15(12)21)25-13(10)16(22)20(5-6-23-3)8-11-17-4-7-24-11/h4,7,9H,5-6,8H2,1-3H3
• InChIKey: UXHUSZJUYBRUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2479471
• LogD (pH = 7.4): 1.2481631
• Log P: 1.2481658
• 摩尔折射率: 97.9504 cm^3
• 极化性: 35.70827 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6