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

• ChemBase编号: 621360
• 分子式: C12H15N7S
• 平均质量: 289.3594
• 单一同位素质量: 289.11096452
• SMILES: c12c(sc(c2CC)C)ncnc1NC(c1nnn[nH]1)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C12H15N7S/c1-4-8-7(3)20-12-9(8)11(13-5-14-12)15-6(2)10-16-18-19-17-10/h5-6H,4H2,1-3H3,(H,13,14,15)(H,16,17,18,19)
• InChIKey: NXFWWWIWWURTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0840645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3460653
• LogD (pH = 7.4): 0.982364
• Log P: 2.197496
• 摩尔折射率: 81.9149 cm^3
• 极化性: 28.938286 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.77
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4