N-ethyl-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 742839
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-5-17-16(23)11-6-7-22(9-11)15-12-8-18-21(4)14(12)19-13(20-15)10(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,17,23)
• InChIKey: MCCMNLSHIRSANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.530234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9381245
• LogD (pH = 7.4): 1.9382168
• Log P: 1.938218
• 摩尔折射率: 101.5683 cm^3
• 极化性: 33.915897 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.55
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4