1-(6-methoxypyridin-3-yl)-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase ID: 364325
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-24-17-9-8-15(13-20-17)21-18(23)19-10-12-22-11-4-6-14-5-2-3-7-16(14)22/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H2,19,21,23)
• InChIKey: XIUAWZSPSRTOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(6-methoxypyridin-3-yl)urea
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-(6-methoxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.568204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6677866
• LogD (pH = 7.4): 2.7138004
• Log P: 2.7144225
• Molar Refractivity: 95.5424 cm^3
• Polarizability: 35.263226 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.1
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5