2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

• ChemBase编号: 413521
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H15N5O2/c21-11-13-5-1-2-6-14(13)20(27)25-10-8-15-17(12-25)23-18(24-19(15)26)16-7-3-4-9-22-16/h1-7,9H,8,10,12H2,(H,23,24,26)
• InChIKey: GHBALIUOKBZQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• 别名: 2-[(4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.091444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2347481
• LogD (pH = 7.4): 1.1658682
• Log P: 1.2363602
• 摩尔折射率: 99.8697 cm^3
• 极化性: 36.823605 Å^3
• 极化表面积: 98.45 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: 0.28
• LOG S: -3.62
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 2