7-(1H-indole-2-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 556022
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-21-16-10-11-26(22(28)18-12-15-8-4-5-9-17(15)23-18)13-19(16)24-20(25-21)14-6-2-1-3-7-14/h1-9,12,23H,10-11,13H2,(H,24,25,27)
• InChIKey: OAFHSXRYHWRPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-indole-2-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1H-indole-2-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1H-indol-2-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.00583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.230725
• LogD (pH = 7.4): 2.2214425
• Log P: 2.2308493
• 摩尔折射率: 107.641 cm^3
• 极化性: 41.082657 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2