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

• ChemBase编号: 578323
• 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)c3ccccc3)C2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c1-2-14-8-16(24-21-14)18(23)22-10-13-9-19-17(20-15(13)11-22)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
• InChIKey: GPHGBGWOXYSHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-oxazole
• 别名: 6-[(3-ethylisoxazol-5-yl)carbonyl]-2-phenyl-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): 2.477962
• LogD (pH = 7.4): 2.4779801
• Log P: 2.4779804
• 摩尔折射率: 100.1881 cm^3
• 极化性: 33.78737 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: 0.57
• LOG S: -2.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3