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

• ChemBase编号: 475177
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)C(n2cccc2)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(n1cccc1)CC
• InChI: InChI=1S/C16H20N4O/c1-3-14(19-7-5-6-8-19)16(21)20-10-12-9-17-15(4-2)18-13(12)11-20/h5-9,14H,3-4,10-11H2,1-2H3
• InChIKey: ZCUFYBPFLDMMMJ-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-(1H-pyrrol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrol-1-yl)butan-1-one
• 别名: 2-ethyl-6-[2-(1H-pyrrol-1-yl)butanoyl]-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): 2.3267858
• LogD (pH = 7.4): 2.3268642
• Log P: 2.3268654
• 摩尔折射率: 80.9922 cm^3
• 极化性: 30.967764 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.26
• LOG S: -2.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4