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

• ChemBase编号: 607038
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H19N3OS/c1-3-16-13(2)25-12-17(16)20(24)23-10-15-9-21-19(22-18(15)11-23)14-7-5-4-6-8-14/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: JJDBQCQMDYAJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethyl-5-methylthiophene-3-carbonyl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(4-ethyl-5-methylthiophene-3-carbonyl)-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-phenyl-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): 4.620381
• LogD (pH = 7.4): 4.620398
• Log P: 4.6203985
• 摩尔折射率: 111.4545 cm^3
• 极化性: 38.207684 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3