2-phenyl-7-(quinoline-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 450633
• 分子式: C23H18N4O2
• 平均质量: 382.41462
• 单一同位素质量: 382.14297584
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C23H18N4O2/c28-22-17-12-13-27(14-20(17)25-21(26-22)16-7-2-1-3-8-16)23(29)19-11-10-15-6-4-5-9-18(15)24-19/h1-11H,12-14H2,(H,25,26,28)
• InChIKey: FGYVQSTVEDGJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-7-(quinoline-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-phenyl-7-(quinoline-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-phenyl-7-(quinolin-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7554643
• LogD (pH = 7.4): 2.7461889
• Log P: 2.7555912
• 摩尔折射率: 110.2263 cm^3
• 极化性: 42.496284 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2