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

• ChemBase编号: 562553
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c1(ncnn1C)C(Nc1c2c(nc(n1)C)ccs2)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C14H18N6S/c1-8(2)11(14-15-7-16-20(14)4)19-13-12-10(5-6-21-12)17-9(3)18-13/h5-8,11H,1-4H3,(H,17,18,19)
• InChIKey: WYHMLEBAYLDGIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4375925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8148682
• LogD (pH = 7.4): 2.8906052
• Log P: 2.8916626
• 摩尔折射率: 96.3287 cm^3
• 极化性: 32.260174 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: 2.86
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4