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

• ChemBase编号: 429687
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)CCC)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C24H25N3O/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24(28)27-15-21-14-25-23(4-2)26-22(21)16-27/h6-14H,3-5,15-16H2,1-2H3
• InChIKey: RQZYCHOZMTVTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[4-(4-propylphenyl)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-[4-(4-propylphenyl)benzoyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[(4'-propylbiphenyl-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0922384
• LogD (pH = 7.4): 5.0923166
• Log P: 5.092318
• 摩尔折射率: 112.8698 cm^3
• 极化性: 43.958473 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5