1-(8-methylquinolin-5-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 657593
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1c(scc1CCNC(=O)Nc1c2c(nccc2)c(cc1)C)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H22N4OS/c1-12(2)18-22-14(11-25-18)8-10-21-19(24)23-16-7-6-13(3)17-15(16)5-4-9-20-17/h4-7,9,11-12H,8,10H2,1-3H3,(H2,21,23,24)
• InChIKey: JDWMBMNNQMXJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methylquinolin-5-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-(8-methylquinolin-5-yl)urea
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-(8-methylquinolin-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8174508
• LogD (pH = 7.4): 3.8402014
• Log P: 3.8405
• Molar Refractivity: 101.0972 cm^3
• Polarizability: 39.372322 Å^3
• Polar Surface Area: 66.91 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: 3.15
• LOG S: -4.47
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5