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

• ChemBase编号: 860973
• 分子式: C10H13N9O
• 平均质量: 275.26992
• 单一同位素质量: 275.12430608
• SMILES: c12c(c(nc(n1)COC)NCc1nnn[nH]1)cnn2C
• Canonical SMILES: COCc1nc(NCc2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H13N9O/c1-19-10-6(3-12-19)9(13-8(14-10)5-20-2)11-4-7-15-17-18-16-7/h3H,4-5H2,1-2H3,(H,11,13,14)(H,15,16,17,18)
• InChIKey: QZTIAGFBPCVSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1186256
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6769649
• LogD (pH = 7.4): -2.0430262
• Log P: -0.7585163
• 摩尔折射率: 85.6913 cm^3
• 极化性: 26.08172 Å^3
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.43
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5