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

• ChemBase编号: 373612
• 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)CC(C)C)C2)scc2c1CCCC2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C19H23N3OS/c1-12(2)7-17-20-8-14-9-22(10-16(14)21-17)19(23)18-15-6-4-3-5-13(15)11-24-18/h8,11-12H,3-7,9-10H2,1-2H3
• InChIKey: KYPSHKGPBOERNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-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): 4.103936
• LogD (pH = 7.4): 4.1040025
• Log P: 4.1040034
• 摩尔折射率: 97.0121 cm^3
• 极化性: 36.347183 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: 2.97
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3