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

• ChemBase编号: 843290
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cc(no1)CC(C)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H20N4O2/c1-4-15-17-7-11-8-20(9-13(11)18-15)16(21)14-6-12(19-22-14)5-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: FSGSIJBFVPHZAQ-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-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• 别名: 2-ethyl-6-[(3-isobutylisoxazol-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): 2.0117004
• LogD (pH = 7.4): 2.0117795
• Log P: 2.0117805
• 摩尔折射率: 83.1779 cm^3
• 极化性: 30.834171 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: -0.38
• LOG S: -2.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4