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

• ChemBase编号: 690345
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C20H21N3O3/c1-4-18-21-9-13-10-23(11-16(13)22-18)20(24)19-12(3)26-17-7-6-14(25-5-2)8-15(17)19/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: AUKUFQCQWSNLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]-2-ethyl-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): 2.6804895
• LogD (pH = 7.4): 2.680568
• Log P: 2.6805692
• 摩尔折射率: 98.693 cm^3
• 极化性: 38.02371 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: 1.45
• LOG S: -3.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4