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

• ChemBase ID: 645968
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(nc(cc(n1)C)NCc1cc(no1)c1cnccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2onc(c2)c2cccnc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-13-8-18(24-19(23-13)15-5-3-7-21-11-15)22-12-16-9-17(25-26-16)14-4-2-6-20-10-14/h2-11H,12H2,1H3,(H,22,23,24)
• InChIKey: YSMIJEDCUZPYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.458632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9013898
• LogD (pH = 7.4): 2.4108655
• Log P: 2.4229867
• Molar Refractivity: 109.6147 cm^3
• Polarizability: 38.298294 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.36
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5