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

• ChemBase编号: 460628
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1N1CCC(Cc3nc(on3)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)Cc2noc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N7O/c1-4-5-15-21-17-14(11-19-24(17)3)18(22-15)25-8-6-13(7-9-25)10-16-20-12(2)26-23-16/h11,13H,4-10H2,1-3H3
• InChIKey: QRZGZGOBISLTGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.098198
• LogD (pH = 7.4): 3.1981397
• Log P: 3.1995761
• 摩尔折射率: 112.5529 cm^3
• 极化性: 37.267338 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -5.39
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5