4-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 551602
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCOC)C1CCCC1
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-23-18-14(10-19-23)17(21-16(22-18)12-5-3-4-6-12)20-13-9-15(25)24(11-13)7-8-26-2/h10,12-13H,3-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: XXRAZHUUPCULHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.253271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2475371
• LogD (pH = 7.4): 1.247649
• Log P: 1.2476504
• 摩尔折射率: 110.7832 cm^3
• 极化性: 37.58094 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6