N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850339
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(nc(nc1N(Cc1nc(on1)CC(C)C)C)C(C)C)n(nc2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1nc(nc2c1cnn2C)C(C)C)C)C
• InChI: InChI=1S/C17H25N7O/c1-10(2)7-14-19-13(22-25-14)9-23(5)16-12-8-18-24(6)17(12)21-15(20-16)11(3)4/h8,10-11H,7,9H2,1-6H3
• InChIKey: VQZJYJZTRAJHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-isopropyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8985658
• LogD (pH = 7.4): 3.9668634
• Log P: 3.967808
• 摩尔折射率: 109.4305 cm^3
• 极化性: 36.226955 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6