1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 633564
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-3-19-18(25)13-8-9-24(11-13)17-14-10-20-23(2)16(14)21-15(22-17)12-6-4-5-7-12/h10,12-13H,3-9,11H2,1-2H3,(H,19,25)
• InChIKey: HBVDLGISEHYUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-ethyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.353639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3081822
• LogD (pH = 7.4): 2.3082612
• Log P: 2.308262
• 摩尔折射率: 108.9681 cm^3
• 极化性: 36.868744 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.07
• LOG S: -3.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4