N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 668665
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: N1(C(=O)c2cnc(NCCc3n(cnn3)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1nncn1CC
• InChI: InChI=1S/C19H28N6O2/c1-3-24-14-22-23-18(24)8-9-20-17-7-6-16(11-21-17)19(26)25-10-4-5-15(12-25)13-27-2/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: SCBVIFCEFIJFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.007899585
• LogD (pH = 7.4): 0.118467405
• Log P: 0.12035969
• Molar Refractivity: 107.9302 cm^3
• Polarizability: 39.02543 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.37
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8