2-tert-butyl-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 536919
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2c3OCCc3ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc2c1OCC2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H21N3O2/c1-19(2,3)18-20-9-13-10-22(11-15(13)21-18)17(23)14-6-4-5-12-7-8-24-16(12)14/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: QTOALIZVMWABGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-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): 3.0574212
• LogD (pH = 7.4): 3.0574565
• Log P: 3.057457
• 摩尔折射率: 92.3387 cm^3
• 极化性: 34.756866 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.47
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2