N,1,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 330757
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12c(nc(nc1N(Cc1cc(c3nnn[nH]3)ccc1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2cccc(c2)c2nnn[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N9/c1-10-18-15(13-8-17-25(3)16(13)19-10)24(2)9-11-5-4-6-12(7-11)14-20-22-23-21-14/h4-8H,9H2,1-3H3,(H,20,21,22,23)
• InChIKey: QQXCZIOVRRZNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-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,1,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Log P: 1.1696396
• 摩尔折射率: 119.2473 cm^3
• 极化性: 35.465897 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
• Acid pKa: 4.2316427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0381739
• LogD (pH = 7.4): 0.7188633

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.63
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1