1-cyclopentyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 753834
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(N3CC(=O)N(CC3)C3CCCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCN(C(=O)C2)C2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H26N6O/c1-3-6-15-20-17-14(11-19-22(17)2)18(21-15)23-9-10-24(16(25)12-23)13-7-4-5-8-13/h11,13H,3-10,12H2,1-2H3
• InChIKey: HSXZKDWOZDXBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-cyclopentyl-4-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.476984
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4688866
• LogD (pH = 7.4): 2.5496783
• Log P: 2.550813
• 摩尔折射率: 108.6448 cm^3
• 极化性: 36.868958 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4