6-phenyl-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylic acid

• ChemBase编号: 602711
• 分子式: C24H18N4O2
• 平均质量: 394.42532
• 单一同位素质量: 394.14297584
• SMILES: c1(N2Cc3c(nc(nc3)c3ccccc3)C2)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1N1Cc2c(C1)nc(nc2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H18N4O2/c29-24(30)19-11-12-20(16-7-3-1-4-8-16)27-23(19)28-14-18-13-25-22(26-21(18)15-28)17-9-5-2-6-10-17/h1-13H,14-15H2,(H,29,30)
• InChIKey: WIBUFFDWXPRGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-phenyl-2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylic acid
• 别名: 6-phenyl-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6984024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5588574
• LogD (pH = 7.4): 2.202905
• Log P: 3.7453434
• 摩尔折射率: 125.384 cm^3
• 极化性: 44.901077 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.17
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4