2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile

• ChemBase编号: 785986
• 分子式: C20H14N4O
• 平均质量: 326.35136
• 单一同位素质量: 326.11676109
• SMILES: N1(C(=O)c2c(C#N)cccc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H14N4O/c21-10-15-8-4-5-9-17(15)20(25)24-12-16-11-22-19(23-18(16)13-24)14-6-2-1-3-7-14/h1-9,11H,12-13H2
• InChIKey: XNKFKNFSABXIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• IUPAC传统名: 2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• 别名: 2-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1430438
• LogD (pH = 7.4): 3.143061
• Log P: 3.1430612
• 摩尔折射率: 105.3718 cm^3
• 极化性: 36.023434 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2