6-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase ID: 591583
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(n[nH]c1CCNc1ncnc(c1)OC)c1cnccc1
• Canonical SMILES: COc1ncnc(c1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7O/c1-22-13-7-12(17-9-18-13)16-6-4-11-19-14(21-20-11)10-3-2-5-15-8-10/h2-3,5,7-9H,4,6H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: GEVJFUKQWPCETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• Synonyms: 6-methoxy-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497417
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3404505
• LogD (pH = 7.4): 1.4369271
• Log P: 1.4417003
• Molar Refractivity: 94.761 cm^3
• Polarizability: 30.715656 Å^3
• Polar Surface Area: 101.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.76
• Polar Surface Area: 101.5 Å^2
• Rotatable Bonds: 6