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

• ChemBase编号: 587852
• 分子式: C9H11N9
• 平均质量: 245.24394
• 单一同位素质量: 245.1137414
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1nnn[nH]1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1nnn[nH]1)C
• InChI: InChI=1S/C9H11N9/c1-5-7-8(10-3-6-13-16-17-14-6)11-4-12-9(7)18(2)15-5/h4H,3H2,1-2H3,(H,10,11,12)(H,13,14,16,17)
• InChIKey: QGOBEONNXHFDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0949707
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9316785
• LogD (pH = 7.4): -2.5207045
• Log P: -2.9983656
• 摩尔折射率: 79.205 cm^3
• 极化性: 23.440037 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.69
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 3