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

• ChemBase编号: 600061
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(c(nc(n1)CCC)NCc1ccc(c3nc(on3)C)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-4-5-16-23-18(15-11-21-26(3)19(15)24-16)20-10-13-6-8-14(9-7-13)17-22-12(2)27-25-17/h6-9,11H,4-5,10H2,1-3H3,(H,20,23,24)
• InChIKey: QAJUJKSQDDOXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.752985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5788155
• LogD (pH = 7.4): 3.711427
• Log P: 3.7134113
• 摩尔折射率: 127.3461 cm^3
• 极化性: 39.116554 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 2.96
• LOG S: -4.71
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6