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

• ChemBase编号: 422291
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(onc1)c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnoc1c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-13(2)8-18-21-9-15-11-24(12-17(15)23-18)20(25)16-10-22-26-19(16)14-6-4-3-5-7-14/h3-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: VBKMNEASIAETIC-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]-5-phenyl-1,2-oxazole
• IUPAC传统名: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-5-phenyl-1,2-oxazole
• 别名: 2-isobutyl-6-[(5-phenylisoxazol-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): 2.8189695
• LogD (pH = 7.4): 2.8190362
• Log P: 2.8190372
• 摩尔折射率: 99.0957 cm^3
• 极化性: 38.147186 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4