5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 672440
• 分子式: C12H14N6S2
• 平均质量: 306.40976
• 单一同位素质量: 306.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCSc1cnn[nH]1)ncn2
• InChI: InChI=1S/C12H14N6S2/c1-7-8(2)20-12-10(7)11(14-6-15-12)13-3-4-19-9-5-16-18-17-9/h5-6H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)
• InChIKey: QCBSRGJRNCTYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.563965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6898246
• LogD (pH = 7.4): 2.4829226
• Log P: 2.702592
• 摩尔折射率: 84.9686 cm^3
• 极化性: 31.005882 Å^3
• 极化表面积: 79.38 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: 2.91
• LOG S: -3.92
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5