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

• ChemBase编号: 817546
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12c(c(nc(n2)C)NCc2nc(no2)C(C)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2onc(n2)C(C)(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H21N7O/c1-8-11-12(17-9(2)18-13(11)22(6)20-8)16-7-10-19-14(21-23-10)15(3,4)5/h7H2,1-6H3,(H,16,17,18)
• InChIKey: NLQALNSFPGZNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7352395
• LogD (pH = 7.4): 2.735515
• Log P: 2.7355187
• 摩尔折射率: 100.5117 cm^3
• 极化性: 32.47893 Å^3
• 极化表面积: 94.55 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: 1.25
• LOG S: -2.57
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4