4-benzoyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 781117
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(nc(nc1N1CCC(C(=O)c3ccccc3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)C(=O)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H25N5O/c1-3-7-18-23-20-17(14-22-25(20)2)21(24-18)26-12-10-16(11-13-26)19(27)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3
• InChIKey: NHENRXKVGMGABN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.351377
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8330033
• LogD (pH = 7.4): 3.9326603
• Log P: 3.934093
• 摩尔折射率: 118.6994 cm^3
• 极化性: 40.50318 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.76
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5