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

• ChemBase编号: 714615
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H18N4O2/c1-3-15-17(12(2)25-22-15)19(24)23-10-14-9-20-18(21-16(14)11-23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: BUNAJKZUSRDNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-methyl-4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-oxazole
• 别名: 6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7588534
• LogD (pH = 7.4): 2.7588775
• Log P: 2.7588778
• 摩尔折射率: 105.4603 cm^3
• 极化性: 35.54656 Å^3
• 极化表面积: 72.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 72.12 Å^2