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

• ChemBase编号: 336575
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1sc(c(c1)C)c1ccccc1
• InChI: InChI=1S/C20H19N3OS/c1-3-18-21-10-15-11-23(12-16(15)22-18)20(24)17-9-13(2)19(25-17)14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3
• InChIKey: VRKZCQZYDLUIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(4-methyl-5-phenylthiophene-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(4-methyl-5-phenylthiophene-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[(4-methyl-5-phenyl-2-thienyl)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): 4.0649877
• LogD (pH = 7.4): 4.065066
• Log P: 4.065067
• 摩尔折射率: 100.3418 cm^3
• 极化性: 38.89751 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: 2.77
• LOG S: -4.11
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3