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

• ChemBase编号: 575675
• 分子式: C10H11N7S
• 平均质量: 261.30624
• 单一同位素质量: 261.07966439
• SMILES: n1c([nH]nc1CNc1c2c(nc(n1)C)ccs2)N
• Canonical SMILES: Nc1[nH]nc(n1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C10H11N7S/c1-5-13-6-2-3-18-8(6)9(14-5)12-4-7-15-10(11)17-16-7/h2-3H,4H2,1H3,(H,12,13,14)(H3,11,15,16,17)
• InChIKey: STCCOYJVIWLIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.368029
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6601118
• LogD (pH = 7.4): 1.7123535
• Log P: 1.7567692
• 摩尔折射率: 71.9806 cm^3
• 极化性: 26.13871 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.02
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3