1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethan-1-one

• ChemBase ID: 863532
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCc1cccnc1n1ncnc1
• InChI: InChI=1S/C20H22N6O/c1-15-6-7-18-16(10-15)5-3-9-25(18)19(27)12-21-11-17-4-2-8-23-20(17)26-14-22-13-24-26/h2,4,6-8,10,13-14,21H,3,5,9,11-12H2,1H3
• InChIKey: FGTBOXIUKCSTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethanone
• Synonyms: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.625975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33979934
• LogD (pH = 7.4): 1.392569
• Log P: 2.0819085
• Molar Refractivity: 105.428 cm^3
• Polarizability: 39.35217 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5