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

• ChemBase编号: 485935
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H24N4O/c1-5-18-22-9-15-10-25(11-17(15)24-18)19(26)8-16-14(4)23-21-13(3)7-6-12(2)20(16)21/h6-7,9,23H,5,8,10-11H2,1-4H3
• InChIKey: QGOZMADNQUHPHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.446824
• LogD (pH = 7.4): 3.4469025
• Log P: 3.4469035
• 摩尔折射率: 103.8604 cm^3
• 极化性: 40.0816 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: 2.43
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3