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

• ChemBase编号: 746622
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C21H24N6O/c1-14(2)9-19-22-11-16-12-27(13-18(16)23-19)21(28)24-20-10-17(25-26(20)3)15-7-5-4-6-8-15/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,24,28)
• InChIKey: DQMIXDDOLXJKDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.13391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4668324
• LogD (pH = 7.4): 3.4669642
• Log P: 3.4669666
• 摩尔折射率: 120.0222 cm^3
• 极化性: 42.063293 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: 1.97
• LOG S: -3.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4