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

• ChemBase编号: 339546
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H18N6O/c1-8-11-12(18(3)17-8)14-7-15-13(11)19-5-4-10(6-19)16-9(2)20/h7,10H,4-6H2,1-3H3,(H,16,20)
• InChIKey: BJZYIKJDZQXCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.286059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0998062
• LogD (pH = 7.4): -0.35922834
• Log P: -0.33212835
• 摩尔折射率: 87.1998 cm^3
• 极化性: 28.40615 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: -0.16
• LOG S: -1.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2