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

• ChemBase编号: 858680
• 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)c1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C23H18N4O2/c28-22-19-10-12-27(14-20(19)25-21(26-22)15-5-2-1-3-6-15)23(29)18-8-4-7-16-13-24-11-9-17(16)18/h1-9,11,13H,10,12,14H2,(H,25,26,28)
• InChIKey: DVZLPSOEXNXTGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9687078
• LogD (pH = 7.4): 1.9742947
• Log P: 1.9838905
• 摩尔折射率: 110.9703 cm^3
• 极化性: 42.486324 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: 1.89
• LOG S: -3.6
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2