6-(5-ethylthiophene-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 688322
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C17H21N3OS/c1-4-14-6-12(10-22-14)17(21)20-8-13-7-18-16(5-11(2)3)19-15(13)9-20/h6-7,10-11H,4-5,8-9H2,1-3H3
• InChIKey: APMJVVGOPAOKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-ethylthiophene-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(5-ethylthiophene-3-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(5-ethyl-3-thienyl)carbonyl]-2-isobutyl-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): 3.6543245
• LogD (pH = 7.4): 3.6543908
• Log P: 3.6543918
• 摩尔折射率: 89.3261 cm^3
• 极化性: 33.475525 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4