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

• ChemBase编号: 752157
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)10-21-24-12-17-13-26(14-20(17)25-21)22(27)9-5-6-16-11-23-19-8-4-3-7-18(16)19/h3-4,7-8,11-12,15,23H,5-6,9-10,13-14H2,1-2H3
• InChIKey: WJZSGWZFWBPWRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8593457
• LogD (pH = 7.4): 3.8594124
• Log P: 3.8594131
• 摩尔折射率: 106.9799 cm^3
• 极化性: 42.167927 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6