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

• ChemBase编号: 693612
• 分子式: C9H9N7S
• 平均质量: 247.27966
• 单一同位素质量: 247.06401432
• SMILES: c12c(c(nc(n1)C)NCc1nnn[nH]1)ccs2
• Canonical SMILES: Cc1nc(NCc2nnn[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C9H9N7S/c1-5-11-8(6-2-3-17-9(6)12-5)10-4-7-13-15-16-14-7/h2-3H,4H2,1H3,(H,10,11,12)(H,13,14,15,16)
• InChIKey: XWLXRQWBDSENMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.496702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.054165713
• LogD (pH = 7.4): -0.39249396
• Log P: 0.19200249
• 摩尔折射率: 67.3469 cm^3
• 极化性: 23.535955 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: 1.33
• LOG S: -2.14
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 3