2-ethyl-6-(3,4,5-trimethoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 542345
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H21N3O4/c1-5-16-19-8-12-9-21(10-13(12)20-16)18(22)11-6-14(23-2)17(25-4)15(7-11)24-3/h6-8H,5,9-10H2,1-4H3
• InChIKey: RPAQRNYNJPFXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(3,4,5-trimethoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(3,4,5-trimethoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(3,4,5-trimethoxybenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5067466
• LogD (pH = 7.4): 1.5068247
• Log P: 1.5068258
• 摩尔折射率: 92.88 cm^3
• 极化性: 35.11534 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5