N-[(3S)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 699041
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12c(n(nc2C)C)nc(nc1N1C[C@@H](NC(=O)C)CC1)C
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C14H20N6O/c1-8-12-13(19(4)18-8)15-9(2)16-14(12)20-6-5-11(7-20)17-10(3)21/h11H,5-7H2,1-4H3,(H,17,21)/t11-/m0/s1
• InChIKey: RAPSMHQPMHWRMN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.363279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30941874
• LogD (pH = 7.4): 0.41325316
• Log P: 0.41475227
• 摩尔折射率: 91.8242 cm^3
• 极化性: 30.164433 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2