N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 688048
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: n1c(n(nc1C)CCNc1c2c(nc(n1)C)scc2)C
• Canonical SMILES: Cc1nc(NCCn2nc(nc2C)C)c2c(n1)scc2
• InChI: InChI=1S/C13H16N6S/c1-8-16-12(11-4-7-20-13(11)17-8)14-5-6-19-10(3)15-9(2)18-19/h4,7H,5-6H2,1-3H3,(H,14,16,17)
• InChIKey: YDQMIIAMOXARRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.799446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0353746
• LogD (pH = 7.4): 2.1685503
• Log P: 2.1705453
• 摩尔折射率: 92.3783 cm^3
• 极化性: 29.625973 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4