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

• ChemBase编号: 762081
• 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)c1cnccc1)CN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H15N5O2/c21-10-13-4-1-2-6-15(13)20(27)25-9-7-16-17(12-25)23-18(24-19(16)26)14-5-3-8-22-11-14/h1-6,8,11H,7,9,12H2,(H,23,24,26)
• InChIKey: ZYHDAEGTXANEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3511095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8482547
• LogD (pH = 7.4): 0.8099234
• Log P: 0.8505099
• 摩尔折射率: 100.2417 cm^3
• 极化性: 36.81995 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: 0.29
• LOG S: -3.63
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 2