2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase ID: 848176
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1c([nH]nc1C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1[nH]nc(n1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N6O/c1-9-13(12-3-4-16-6-11(12)7-17-9)8-18-15(22)5-14-19-10(2)20-21-14/h7,16H,3-6,8H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: GNTYULZQDORNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.813896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1846166
• LogD (pH = 7.4): -1.6781745
• Log P: -1.359623
• Molar Refractivity: 84.6524 cm^3
• Polarizability: 31.462667 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.56
• LOG S: -0.07
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4