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

• ChemBase编号: 452697
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(c(sc1)C)CC
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C16H19N3OS/c1-4-12-10(3)21-9-13(12)16(20)19-7-11-6-17-15(5-2)18-14(11)8-19/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: BEDKRXSCBKEQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(4-ethyl-5-methylthiophene-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(4-ethyl-5-methylthiophene-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[(4-ethyl-5-methyl-3-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): 3.4259493
• LogD (pH = 7.4): 3.4260275
• Log P: 3.4260287
• 摩尔折射率: 85.2947 cm^3
• 极化性: 31.556007 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: 1.66
• LOG S: -2.82
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3