6-(methoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 409246
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1(ncnc1)c1c(CNc2ncnc(c2)COC)cccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C15H16N6O/c1-22-8-13-6-15(19-10-18-13)17-7-12-4-2-3-5-14(12)21-11-16-9-20-21/h2-6,9-11H,7-8H2,1H3,(H,17,18,19)
• InChIKey: ZVKMUVIXARMHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.422697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1827667
• LogD (pH = 7.4): 1.1977967
• Log P: 1.1979917
• Molar Refractivity: 86.4229 cm^3
• Polarizability: 31.671988 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.47
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6