2-tert-butyl-6-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 435101
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-21(2,3)20-22-11-14-12-24(13-16(14)23-20)19(25)17-9-10-18(27-17)26-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
• InChIKey: MHYZTBLUTJAETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(5-phenoxyfuran-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(5-phenoxy-2-furoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7076824
• LogD (pH = 7.4): 3.7077174
• Log P: 3.707718
• 摩尔折射率: 100.4509 cm^3
• 极化性: 38.411846 Å^3
• 极化表面积: 68.46 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: 3.05
• LOG S: -4.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4