2-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 347875
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O/c1-13(2)8-20-22-10-15-11-25(12-19(15)24-20)21(26)9-17-14(3)23-18-7-5-4-6-16(17)18/h4-7,10,13,23H,8-9,11-12H2,1-3H3
• InChIKey: LSEDZBBYWSWKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(2-methyl-1H-indol-3-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.262466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1753924
• LogD (pH = 7.4): 3.175459
• Log P: 3.1754599
• 摩尔折射率: 102.9276 cm^3
• 极化性: 40.24043 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.39
• LOG S: -3.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4