6-tert-butyl-1-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 413380
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(n2ncnc2)cc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc(cc1)n1cncn1)C(C)(C)C
• InChI: InChI=1S/C19H22N8/c1-19(2,3)18-24-16(15-10-22-26(4)17(15)25-18)21-9-13-5-7-14(8-6-13)27-12-20-11-23-27/h5-8,10-12H,9H2,1-4H3,(H,21,24,25)
• InChIKey: HUZIVWNEKSKGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.705433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.269247
• LogD (pH = 7.4): 3.2694383
• Log P: 3.2694407
• 摩尔折射率: 118.8885 cm^3
• 极化性: 40.0019 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5