3-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 671536
• 分子式: C11H12N6OS
• 平均质量: 276.31758
• 单一同位素质量: 276.07933003
• SMILES: c12c(c(nc(n1)C)NCCc1[nH]c(=O)[nH]n1)ccs2
• Canonical SMILES: Cc1nc(NCCc2n[nH]c(=O)[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C11H12N6OS/c1-6-13-9(7-3-5-19-10(7)14-6)12-4-2-8-15-11(18)17-16-8/h3,5H,2,4H2,1H3,(H,12,13,14)(H2,15,16,17,18)
• InChIKey: BLPRHWVNEYUHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.554959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8507688
• LogD (pH = 7.4): 1.9593216
• Log P: 1.9896244
• 摩尔折射率: 72.4526 cm^3
• 极化性: 26.742468 Å^3
• 极化表面积: 91.3 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: 3
• Log P: 1.52
• LOG S: -2.51
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4