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

• ChemBase编号: 750858
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(nc(nc1N(Cc1nc(no1)CC(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2onc(n2)CC(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7O/c1-6-7-13-20-16(12-9-18-24(5)17(12)21-13)23(4)10-15-19-14(22-25-15)8-11(2)3/h9,11H,6-8,10H2,1-5H3
• InChIKey: BTSPONZHXJSJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,1-dimethyl-6-propyl-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): 3.7599134
• LogD (pH = 7.4): 3.8501048
• Log P: 3.8513858
• 摩尔折射率: 109.457 cm^3
• 极化性: 36.2268 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 7