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

• ChemBase编号: 390341
• 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)noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12(2)17-8-15(22-25-17)19(24)23-10-14-9-20-18(21-16(14)11-23)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: KLJCTFTWEIWOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2-oxazole
• 别名: 6-[(5-isopropyl-3-isoxazolyl)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): 3.1703854
• LogD (pH = 7.4): 3.1704025
• Log P: 3.1704028
• 摩尔折射率: 104.8655 cm^3
• 极化性: 35.628635 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: 1.12
• LOG S: -2.6
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3