7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine

• ChemBase编号: 514466
• 分子式: C12H8N6S
• 平均质量: 268.29712
• 单一同位素质量: 268.05311529
• SMILES: c12scc(c1ncnc2c1cc2c(nn[nH]2)nc1)C
• Canonical SMILES: Cc1csc2c1ncnc2c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C12H8N6S/c1-6-4-19-11-9(6)14-5-15-10(11)7-2-8-12(13-3-7)17-18-16-8/h2-5H,1H3,(H,13,16,17,18)
• InChIKey: XCJJUNQNKZYULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine
• IUPAC传统名: 7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine
• 别名: 6-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.124545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2835326
• LogD (pH = 7.4): 1.8528101
• Log P: 2.293476
• 摩尔折射率: 72.9118 cm^3
• 极化性: 29.330149 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.71
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 1