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

• ChemBase ID: 604918
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: N1(c2c(C(=O)O)cccn2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: OC(=O)c1cccnc1N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H14N4O2/c23-18(24)14-7-4-8-19-17(14)22-10-13-9-20-16(21-15(13)11-22)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,23,24)
• InChIKey: ZSEVBOSMSOHTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylic acid
• Synonyms: 2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.42303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3704276
• LogD (pH = 7.4): 0.47259834
• Log P: 1.4179165
• Molar Refractivity: 100.6198 cm^3
• Polarizability: 33.922443 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.9
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3