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

• ChemBase编号: 592411
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: N1(C(=O)C(n2nccc2)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(n1cccn1)CC
• InChI: InChI=1S/C15H19N5O/c1-3-13(20-7-5-6-17-20)15(21)19-9-11-8-16-14(4-2)18-12(11)10-19/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: SVWMBCLIQUCNLY-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-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 2-ethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4099201
• LogD (pH = 7.4): 1.4101017
• Log P: 1.4101039
• 摩尔折射率: 90.2401 cm^3
• 极化性: 30.081522 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4