1-(6-chloropyridin-3-yl)-3-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase ID: 749470
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)Cl)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H21ClN4O/c19-17-9-8-15(13-21-17)22-18(24)20-10-4-12-23-11-3-6-14-5-1-2-7-16(14)23/h1-2,5,7-9,13H,3-4,6,10-12H2,(H2,20,22,24)
• InChIKey: XOGGENDDQRUNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.249176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8705368
• LogD (pH = 7.4): 3.1566143
• Log P: 3.1618178
• Molar Refractivity: 99.4972 cm^3
• Polarizability: 36.51365 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.99
• LOG S: -5.12
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5