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

• ChemBase编号: 648328
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)C(n2nccc2)CC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)n1cccn1
• InChI: InChI=1S/C19H19N5O/c1-2-17(24-10-6-9-21-24)19(25)23-12-15-11-20-18(22-16(15)13-23)14-7-4-3-5-8-14/h3-11,17H,2,12-13H2,1H3
• InChIKey: LVLNBUDFJHBIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 2-phenyl-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): 2.6043518
• LogD (pH = 7.4): 2.6044722
• Log P: 2.6044736
• 摩尔折射率: 116.3999 cm^3
• 极化性: 36.737125 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: 2.29
• LOG S: -3.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4