1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase ID: 425434
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(NC(=O)NCCC2N(CCC2)C)c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)NCCC2CCCN2C)c2c(c1)cccn2
• InChI: InChI=1S/C18H24N4O2/c1-22-10-4-6-14(22)7-9-20-18(23)21-16-12-15(24-2)11-13-5-3-8-19-17(13)16/h3,5,8,11-12,14H,4,6-7,9-10H2,1-2H3,(H2,20,21,23)
• InChIKey: ROPAXQQTKUGKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• Synonyms: N-(6-methoxyquinolin-8-yl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.674275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.68636
• LogD (pH = 7.4): -0.2570991
• Log P: 1.6452389
• Molar Refractivity: 94.9746 cm^3
• Polarizability: 37.32711 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -4.41