N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide

• ChemBase编号: 324170
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CSc1c2c(sc(c2)C)ncn1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C14H16N6OS2/c1-7-4-10-13(15-6-16-14(10)23-7)22-5-11(21)17-8(2)12-18-9(3)19-20-12/h4,6,8H,5H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: XIMSGGXQWBDTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide
• 别名: 2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.026805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3463726
• LogD (pH = 7.4): 2.3369434
• Log P: 2.3467956
• 摩尔折射率: 93.0142 cm^3
• 极化性: 34.791546 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5