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

• ChemBase编号: 615114
• 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)C(C)(C)C)C1
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-20(2,3)19-21-9-12-10-23(11-14(12)22-19)18(24)13-7-16(26-5)17(27-6)8-15(13)25-4/h7-9H,10-11H2,1-6H3
• InChIKey: AYDTWCWJLAHGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2,4,5-trimethoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2,4,5-trimethoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2,4,5-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): 2.6333656
• LogD (pH = 7.4): 2.633401
• Log P: 2.6334014
• 摩尔折射率: 101.9555 cm^3
• 极化性: 38.78328 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: 1.99
• LOG S: -3.61
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5