2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-6-yl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 649052
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2c(c3c(s2)nc[nH]c3=O)C)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1sc2c(c1C)c(=O)[nH]cn2)C1CCCCC1
• InChI: InChI=1S/C17H20N6O2S/c1-9-13-16(25)19-8-20-17(13)26-14(9)15-21-12(7-11(18)24)22-23(15)10-5-3-2-4-6-10/h8,10H,2-7H2,1H3,(H2,18,24)(H,19,20,25)
• InChIKey: FALXBSXJVBGEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-6-yl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[1-cyclohexyl-5-(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.8023405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7078022
• LogD (pH = 7.4): 1.7062867
• Log P: 1.7078521
• 摩尔折射率: 120.9744 cm^3
• 极化性: 36.84516 Å^3
• 极化表面积: 115.26 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 4