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

• ChemBase编号: 575674
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)C1OCCC1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1noc(n1)C1CCCO1)C(C)(C)C
• InChI: InChI=1S/C18H25N7O2/c1-18(2,3)17-22-14(11-10-20-25(4)15(11)23-17)19-8-7-13-21-16(27-24-13)12-6-5-9-26-12/h10,12H,5-9H2,1-4H3,(H,19,22,23)
• InChIKey: YMHAZHUHNOGMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.01502
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0456839
• LogD (pH = 7.4): 3.0457852
• Log P: 3.0457866
• 摩尔折射率: 114.3593 cm^3
• 极化性: 38.060932 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6