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

• ChemBase编号: 469383
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H17N3O2/c1-3-16-19-8-13-9-21(10-15(13)20-16)18(22)14-6-4-5-12-7-11(2)23-17(12)14/h4-8H,3,9-10H2,1-2H3
• InChIKey: IKHAWYBLZPWTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(2-methyl-1-benzofuran-7-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(2-methyl-1-benzofuran-7-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[(2-methyl-1-benzofuran-7-yl)carbonyl]-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): 2.5267894
• LogD (pH = 7.4): 2.526868
• Log P: 2.526869
• 摩尔折射率: 87.4812 cm^3
• 极化性: 33.661934 Å^3
• 极化表面积: 59.23 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: 1.0
• LOG S: -2.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2