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

• ChemBase编号: 559008
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-4-26-14(3)18(13(2)24-26)23-20(27)25-11-16-10-21-19(22-17(16)12-25)15-8-6-5-7-9-15/h5-10H,4,11-12H2,1-3H3,(H,23,27)
• InChIKey: HHIHGFGTHBLHSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.265814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.620454
• LogD (pH = 7.4): 2.6210938
• Log P: 2.6211596
• 摩尔折射率: 127.5047 cm^3
• 极化性: 39.464745 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: 2.23
• LOG S: -3.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3