5-(5-methylfuran-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 863220
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2nc(nnc2)NCCN2c3c(CCC2)cccc3)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-14-8-9-18(25-14)16-13-21-23-19(22-16)20-10-12-24-11-4-6-15-5-2-3-7-17(15)24/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H,20,22,23)
• InChIKey: JHSLGJLEHVARKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylfuran-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8901117
• LogD (pH = 7.4): 2.9083965
• Log P: 2.9086351
• Molar Refractivity: 101.4584 cm^3
• Polarizability: 37.529697 Å^3
• Polar Surface Area: 67.08 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: 4.59
• LOG S: -5.47
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5