N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 604507
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-4-16-13(2)24-25(3)19(16)23-20(27)26-11-15-10-21-18(22-17(15)12-26)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3,(H,23,27)
• InChIKey: AFFGVBSHWGPZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.009369
• LogD (pH = 7.4): 3.0098662
• Log P: 3.009873
• 摩尔折射率: 126.5019 cm^3
• 极化性: 39.466442 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3