methyl({3-[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]propyl})amine

• ChemBase ID: 612876
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(nnn(c1)CCCNC)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: CNCCCn1nnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H19N5/c1-12-6-7-13(14-5-3-9-18-16(12)14)15-11-21(20-19-15)10-4-8-17-2/h3,5-7,9,11,17H,4,8,10H2,1-2H3
• InChIKey: QUELYAMQDNGMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC Traditional name: methyl({3-[4-(8-methylquinolin-5-yl)-1,2,3-triazol-1-yl]propyl})amine
• Synonyms: N-methyl-3-[4-(8-methylquinolin-5-yl)-1H-1,2,3-triazol-1-yl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83530635
• LogD (pH = 7.4): -0.3689011
• Log P: 2.419938
• Molar Refractivity: 94.6349 cm^3
• Polarizability: 34.49666 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.58
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5