{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 775893
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c1(ncn[nH]1)C(NCc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(c1ncn[nH]1)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6/c1-13(18-23-12-24-25-18)20-9-14-10-21-19(22-11-14)17-7-6-15-4-2-3-5-16(15)8-17/h2-8,10-13,20H,9H2,1H3,(H,23,24,25)
• InChIKey: XOMIRUMOTBNFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.23984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9242966
• LogD (pH = 7.4): 2.81683
• Log P: 2.7888236
• Molar Refractivity: 109.1266 cm^3
• Polarizability: 38.939674 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -1.77
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5