5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 404297
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H14N4O2/c23-17-14(9-20-16(21-17)15-7-3-4-8-19-15)18(24)22-10-12-5-1-2-6-13(12)11-22/h1-9H,10-11H2,(H,20,21,23)
• InChIKey: KHHYXBRTPXDZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(1,3-dihydroisoindole-2-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2805722
• LogD (pH = 7.4): 3.2803442
• Log P: 3.280608
• Molar Refractivity: 99.9379 cm^3
• Polarizability: 33.91386 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.24
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2