2-({4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)benzonitrile

• ChemBase编号: 731025
• 分子式: C20H16N4O3S
• 平均质量: 392.43104
• 单一同位素质量: 392.09431139
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H16N4O3S/c21-12-15-8-4-5-9-18(15)28(26,27)24-11-10-16-17(13-24)22-19(23-20(16)25)14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,22,23,25)
• InChIKey: HJQFCFICDAMRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)benzonitrile
• IUPAC传统名: 2-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl}benzonitrile
• 别名: 2-[(4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)sulfonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.405592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8230945
• LogD (pH = 7.4): 1.7875475
• Log P: 1.8235728
• 摩尔折射率: 105.4781 cm^3
• 极化性: 40.16418 Å^3
• 极化表面积: 102.63 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.06
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 2