5-[1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine

• ChemBase ID: 519086
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1cnc(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnc(nc1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H26N6O/c1-15-22-13-17(14-23-15)21-24-20(12-16-8-10-26(2)11-9-16)25-27(21)18-6-4-5-7-19(18)28-3/h4-7,13-14,16H,8-12H2,1-3H3
• InChIKey: APQONLIISCPKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine
• IUPAC Traditional name: 5-[2-(2-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-2-methylpyrimidine
• Synonyms: 5-{1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.31800887
• LogD (pH = 7.4): 1.3703269
• Log P: 2.894154
• Molar Refractivity: 121.3731 cm^3
• Polarizability: 42.91353 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -3.58
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5