N-ethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 861463
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(N3CC(C(=O)NCC)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C16H24N6O/c1-4-6-13-19-14-12(9-18-21(14)3)15(20-13)22-8-7-11(10-22)16(23)17-5-2/h9,11H,4-8,10H2,1-3H3,(H,17,23)
• InChIKey: FLSJJHBPPAKIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.382157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7220045
• LogD (pH = 7.4): 1.8203843
• Log P: 1.8217957
• 摩尔折射率: 101.5948 cm^3
• 极化性: 33.91611 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: -0.36
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5