2-methyl-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 734665
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: n1c(n[nH]c1CCNc1c2c(nc(n1)C)scc2)c1ccncc1
• Canonical SMILES: Cc1nc(NCCc2[nH]nc(n2)c2ccncc2)c2c(n1)scc2
• InChI: InChI=1S/C16H15N7S/c1-10-19-15(12-5-9-24-16(12)20-10)18-8-4-13-21-14(23-22-13)11-2-6-17-7-3-11/h2-3,5-7,9H,4,8H2,1H3,(H,18,19,20)(H,21,22,23)
• InChIKey: TVULPSVZFVKKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.996377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.686392
• LogD (pH = 7.4): 2.8216906
• Log P: 2.8248074
• 摩尔折射率: 105.9014 cm^3
• 极化性: 35.46099 Å^3
• 极化表面积: 92.27 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: 2.62
• LOG S: -3.9
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5