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

• ChemBase编号: 781218
• 分子式: C15H22N8
• 平均质量: 314.38878
• 单一同位素质量: 314.19674274
• SMILES: c12nc(nc(c1cnn2C)NCCn1nnc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1nnn(c1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H22N8/c1-10-9-23(21-20-10)7-6-16-12-11-8-17-22(5)13(11)19-14(18-12)15(2,3)4/h8-9H,6-7H2,1-5H3,(H,16,18,19)
• InChIKey: ZUZOJPIBELUSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.274033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1398983
• LogD (pH = 7.4): 2.1400027
• Log P: 2.1400042
• 摩尔折射率: 112.681 cm^3
• 极化性: 33.284798 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: 1.39
• LOG S: -2.68
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5