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

• ChemBase编号: 418224
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C18H23N3OS/c1-5-14-12(4)23-10-15(14)18(22)21-8-13-7-19-17(6-11(2)3)20-16(13)9-21/h7,10-11H,5-6,8-9H2,1-4H3
• InChIKey: LENJLABNFBSSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(4-ethyl-5-methyl-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): 4.1541314
• LogD (pH = 7.4): 4.1541977
• Log P: 4.1541986
• 摩尔折射率: 94.4443 cm^3
• 极化性: 35.23065 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: 2.53
• LOG S: -3.76
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4