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

• ChemBase编号: 845496
• 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)C(C)(C)C)C2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)12-6-14(23-20-12)15(22)21-8-11-7-18-16(17(3,4)5)19-13(11)9-21/h6-7,10H,8-9H2,1-5H3
• InChIKey: SFAAPHYGPZWMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-isopropyl-1,2-oxazole
• 别名: 2-tert-butyl-6-[(3-isopropylisoxazol-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): 2.9468112
• LogD (pH = 7.4): 2.9468474
• Log P: 2.946848
• 摩尔折射率: 87.6783 cm^3
• 极化性: 32.66701 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: -0.22
• LOG S: -2.62
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3