6-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 633185
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(nc(cc(n1)C)NCc1cc(no1)c1ncccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2onc(c2)c2ccccn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-13-9-18(24-19(23-13)14-5-4-7-20-11-14)22-12-15-10-17(25-26-15)16-6-2-3-8-21-16/h2-11H,12H2,1H3,(H,22,23,24)
• InChIKey: OSDSQKHDKMEJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: 6-methyl-2-pyridin-3-yl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.458572
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3046165
• LogD (pH = 7.4): 2.798186
• Log P: 2.8100998
• Molar Refractivity: 109.2427 cm^3
• Polarizability: 38.304653 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -3.54