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

• ChemBase编号: 675470
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C17H19N3O3/c1-4-16-18-8-12-9-20(10-15(12)19-16)17(21)11-5-13(22-2)7-14(6-11)23-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: BUAWKGGMKXIUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethoxybenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(3,5-dimethoxybenzoyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(3,5-dimethoxybenzoyl)-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): 1.7028307
• LogD (pH = 7.4): 1.7029089
• Log P: 1.70291
• 摩尔折射率: 86.4168 cm^3
• 极化性: 32.57408 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4