6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 842203
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1C)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H28N8/c1-12(2)9-15(19-20-11-22-27(19)4)23-17-14-10-21-26(3)18(14)25-16(24-17)13-7-5-6-8-13/h10-13,15H,5-9H2,1-4H3,(H,23,24,25)
• InChIKey: VWJYGSKQMTTYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.224505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.339976
• LogD (pH = 7.4): 3.3401167
• Log P: 3.3401184
• 摩尔折射率: 129.8235 cm^3
• 极化性: 39.981983 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.06
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6