1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 834062
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n1c(scc1CCNC(=O)Nc1cc(c2nc(ncc2)C)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H23N5OS/c1-13(2)19-24-17(12-27-19)7-9-22-20(26)25-16-6-4-5-15(11-16)18-8-10-21-14(3)23-18/h4-6,8,10-13H,7,9H2,1-3H3,(H2,22,25,26)
• InChIKey: IJSBFIGNEHRXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-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-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9447122
• LogD (pH = 7.4): 3.9475036
• Log P: 3.9475398
• Molar Refractivity: 108.1876 cm^3
• Polarizability: 41.91561 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.29
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6