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

• ChemBase ID: 628996
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCc1nc(sc1)C(C)C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H25N5OS/c1-11(2)17-23-15-6-5-13(9-16(15)24-17)22-19(25)20-8-7-14-10-26-18(21-14)12(3)4/h5-6,9-12H,7-8H2,1-4H3,(H,23,24)(H2,20,22,25)
• InChIKey: BPJXBPBXCISWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350956
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.234854
• LogD (pH = 7.4): 3.80507
• Log P: 3.8222692
• Molar Refractivity: 104.6873 cm^3
• Polarizability: 40.751324 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.3
• LOG S: -4.72
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6