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

• ChemBase编号: 454119
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(n(nc1C)C)ncnc2N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C17H26N6O/c1-11-14-15(18-10-19-16(14)22(6)20-11)21(5)8-12-7-13(24)23(9-12)17(2,3)4/h10,12H,7-9H2,1-6H3
• InChIKey: LELHKISDSDWNQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09300085
• LogD (pH = 7.4): 0.8552971
• Log P: 0.8842614
• 摩尔折射率: 106.24 cm^3
• 极化性: 35.753605 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: 1.15
• LOG S: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4