2-(5-ethyl-1-benzofuran-3-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 659261
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1coc2c1cc(CC)cc2
• InChI: InChI=1S/C20H21N3O2/c1-3-13-5-6-18-16(7-13)14(12-25-18)8-20(24)23-10-15-9-21-19(4-2)22-17(15)11-23/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: PIIJCHULLKHPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 2-ethyl-6-[(5-ethyl-1-benzofuran-3-yl)acetyl]-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): 3.3667984
• LogD (pH = 7.4): 3.366877
• Log P: 3.366878
• 摩尔折射率: 96.0251 cm^3
• 极化性: 37.55753 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4