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

• ChemBase编号: 316339
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(noc1C)c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-13(2)9-18-22-10-16-11-25(12-17(16)23-18)21(26)19-14(3)27-24-20(19)15-7-5-4-6-8-15/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: HFIHEEZTJXSVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-phenyl-1,2-oxazole
• 别名: 2-isobutyl-6-[(5-methyl-3-phenylisoxazol-4-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): 3.4869792
• LogD (pH = 7.4): 3.487047
• Log P: 3.4870477
• 摩尔折射率: 103.9959 cm^3
• 极化性: 39.90656 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: 0.59
• LOG S: -2.35
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4