1-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-phenyl-1H-pyrazole

• ChemBase编号: 773118
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)9-20-22-11-16-12-26(13-18(16)23-20)21(27)19-10-17(24-25(19)3)15-7-5-4-6-8-15/h4-8,10-11,14H,9,12-13H2,1-3H3
• InChIKey: LPFHMVUIQFVQGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0855894
• LogD (pH = 7.4): 3.085669
• Log P: 3.08567
• 摩尔折射率: 116.1851 cm^3
• 极化性: 40.731487 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.62
• LOG S: -2.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4