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

• ChemBase编号: 698212
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1c(CN2C(=O)CCC2)cccc1)C
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C19H22N6O/c1-13-17-18(21-12-22-19(17)24(2)23-13)20-10-14-6-3-4-7-15(14)11-25-9-5-8-16(25)26/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: YEHFKQQGHFMVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({2-[({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• 别名: 1-(2-{[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.402277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3335433
• LogD (pH = 7.4): 1.1483237
• Log P: 1.1823084
• 摩尔折射率: 113.3266 cm^3
• 极化性: 37.968727 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5