1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 846804
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(nc(cs1)CNC(=O)Nc1ccc(n2c(ncc2)C)cc1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N6OS/c1-14-20-8-11-25(14)17-6-4-15(5-7-17)22-18(26)21-12-16-13-27-19(23-16)24-9-2-3-10-24/h4-8,11,13H,2-3,9-10,12H2,1H3,(H2,21,22,26)
• InChIKey: VEFWXDKXQXIPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-[4-(2-methylimidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8700075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6975826
• LogD (pH = 7.4): 2.5159252
• Log P: 2.650145
• Molar Refractivity: 117.6252 cm^3
• Polarizability: 40.336258 Å^3
• Polar Surface Area: 75.08 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: 1.42
• LOG S: -3.2
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5