3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 570634
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C22H24N4O2/c1-16-10-11-19-20(24-16)8-4-9-21(19)25-22(27)26(15-18-7-5-13-28-18)14-17-6-2-3-12-23-17/h2-4,6,8-12,18H,5,7,13-15H2,1H3,(H,25,27)
• InChIKey: ZJYMJSXTQVEOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-methylquinolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-(2-methylquinolin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5159488
• LogD (pH = 7.4): 2.6192038
• Log P: 2.620649
• Molar Refractivity: 108.0921 cm^3
• Polarizability: 42.592712 Å^3
• Polar Surface Area: 67.35 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: 1.39
• LOG S: -1.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5