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

• ChemBase编号: 854974
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H14N6S/c1-6-8(3)19-12-9(6)11(13-4-15-12)17-7(2)10-14-5-16-18-10/h4-5,7H,1-3H3,(H,13,15,17)(H,14,16,18)
• InChIKey: BUYKSERJDKLHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.936172 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.224649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4953434
• LogD (pH = 7.4): 2.4446948
• Log P: 2.5038083
• 摩尔折射率: 77.9148 cm^3

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.91