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

• ChemBase编号: 709953
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cn(nc1)C(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H23N5O/c1-11(2)5-16-18-6-13-8-21(10-15(13)20-16)17(23)14-7-19-22(9-14)12(3)4/h6-7,9,11-12H,5,8,10H2,1-4H3
• InChIKey: XOWRLZQWYINTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazole
• 别名: 2-isobutyl-6-[(1-isopropyl-1H-pyrazol-4-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): 1.9261746
• LogD (pH = 7.4): 1.9262526
• Log P: 1.9262536
• 摩尔折射率: 100.7108 cm^3
• 极化性: 33.469933 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: 0.21
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4