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

• ChemBase编号: 676981
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N(CC1CN(C(=O)C1)C(C)(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CC2CC(=O)N(C2)C(C)(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O/c1-7-8-15-21-17(14-10-20-24(6)18(14)22-15)23(5)11-13-9-16(26)25(12-13)19(2,3)4/h10,13H,7-9,11-12H2,1-6H3
• InChIKey: CTPMQJJHDQLFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[methyl({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[methyl({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[methyl(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)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): 2.2587316
• LogD (pH = 7.4): 2.3648965
• Log P: 2.3664348
• 摩尔折射率: 115.5008 cm^3
• 极化性: 39.433193 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6