N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 760720
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)nn2C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H17N9/c1-10-13-15(17-9-18-16(13)25(3)21-10)24(2)8-11-5-4-6-12(7-11)14-19-22-23-20-14/h4-7,9H,8H2,1-3H3,(H,19,20,22,23)
• InChIKey: FWNRBMGNKIMIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.286737
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1560041
• LogD (pH = 7.4): 0.07717831
• Log P: -0.20457889
• 摩尔折射率: 119.2144 cm^3
• 极化性: 35.464756 Å^3
• 极化表面积: 101.3 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4