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

• ChemBase编号: 693710
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N4O/c1-15-19(18-9-5-6-10-20(18)25-15)11-22(28)27-13-17-12-24-23(26-21(17)14-27)16-7-3-2-4-8-16/h2-10,12,25H,11,13-14H2,1H3
• InChIKey: VSBQZSRFYDJHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-{2-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(2-methyl-1H-indol-3-yl)acetyl]-2-phenyl-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): 3.641642
• LogD (pH = 7.4): 3.6416593
• Log P: 3.6416595
• 摩尔折射率: 119.9378 cm^3
• 极化性: 43.266167 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.34
• LOG S: -4.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3