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

• ChemBase编号: 364529
• 分子式: C10H11N7S
• 平均质量: 261.30624
• 单一同位素质量: 261.07966439
• SMILES: c1(c2c(nc(n1)C)ccs2)NC(c1nnn[nH]1)C
• Canonical SMILES: Cc1nc(NC(c2nnn[nH]2)C)c2c(n1)ccs2
• InChI: InChI=1S/C10H11N7S/c1-5(9-14-16-17-15-9)11-10-8-7(3-4-18-8)12-6(2)13-10/h3-5H,1-2H3,(H,11,12,13)(H,14,15,16,17)
• InChIKey: LNCGSRPMADXLAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.989076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42057493
• LogD (pH = 7.4): 0.16340736
• Log P: 0.5996203
• 摩尔折射率: 71.5162 cm^3
• 极化性: 25.990784 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.43
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 3