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

• ChemBase编号: 691895
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C18H21N3O3/c1-4-17-19-9-13-10-21(11-16(13)20-17)18(22)7-12-5-14(23-2)8-15(6-12)24-3/h5-6,8-9H,4,7,10-11H2,1-3H3
• InChIKey: SBUKAHGUBNKZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(3,5-dimethoxyphenyl)acetyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7793182
• LogD (pH = 7.4): 1.7793968
• Log P: 1.7793977
• 摩尔折射率: 90.4682 cm^3
• 极化性: 34.621914 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5