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

• ChemBase编号: 860084
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-5-13-16(11(4)23-20-13)17(22)21-8-12-7-18-15(6-10(2)3)19-14(12)9-21/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: ARNCDUVZSOUZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• 别名: 6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-2-isobutyl-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): 2.2926037
• LogD (pH = 7.4): 2.2926772
• Log P: 2.292678
• 摩尔折射率: 88.4501 cm^3
• 极化性: 32.589592 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: 0.28
• LOG S: -3.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4