2-tert-butyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 628672
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H23N3OS/c1-19(2,3)18-20-8-13-9-22(10-15(13)21-18)17(23)16-14-7-5-4-6-12(14)11-24-16/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: PRCITSYOVYWTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 4.502373
• LogD (pH = 7.4): 4.502409
• Log P: 4.5024095
• 摩尔折射率: 96.938 cm^3
• 极化性: 36.34652 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2