5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-phenyl-1,2-oxazole

• ChemBase编号: 721259
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cc(no1)c1ccccc1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c1-2-17-19-9-13-10-22(11-15(13)20-17)18(23)16-8-14(21-24-16)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
• InChIKey: LKBLVYWHQXYJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-phenyl-1,2-oxazole
• 别名: 2-ethyl-6-[(3-phenylisoxazol-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): 2.4779005
• LogD (pH = 7.4): 2.4779792
• Log P: 2.4779804
• 摩尔折射率: 89.5741 cm^3
• 极化性: 34.462204 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3