2-({5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}amino)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 493330
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCC(=O)Nc1nccs1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C14H15N5OS2/c1-3-9-8(2)22-13-11(9)12(17-7-18-13)16-6-10(20)19-14-15-4-5-21-14/h4-5,7H,3,6H2,1-2H3,(H,15,19,20)(H,16,17,18)
• InChIKey: LSSISDMIZVUIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}amino)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-({5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}amino)-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.613381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2121222
• LogD (pH = 7.4): 3.219289
• Log P: 3.219637
• 摩尔折射率: 90.2644 cm^3
• 极化性: 32.87589 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.35
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5