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

• ChemBase编号: 366127
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2c(cc(c(c2)OC)OC)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-12(2)6-19-21-9-13-10-23(11-15(13)22-19)20(24)14-7-17(26-4)18(27-5)8-16(14)25-3/h7-9,12H,6,10-11H2,1-5H3
• InChIKey: ARCMTLZMQMIOBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2349288
• LogD (pH = 7.4): 2.234995
• Log P: 2.2349958
• 摩尔折射率: 102.0296 cm^3
• 极化性: 38.783936 Å^3
• 极化表面积: 73.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 73.78 Å^2