2-amino-4-ethyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 816864
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCCn1ccnc1C(C)C)N
• InChI: InChI=1S/C15H23N5OS/c1-4-11-12(22-15(16)19-11)14(21)18-6-5-8-20-9-7-17-13(20)10(2)3/h7,9-10H,4-6,8H2,1-3H3,(H2,16,19)(H,18,21)
• InChIKey: QYKNBRMNQHIRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[3-(2-isopropylimidazol-1-yl)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8859048
• LogD (pH = 7.4): 1.7013003
• Log P: 1.8594979
• Molar Refractivity: 88.8657 cm^3
• Polarizability: 33.10446 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.46
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7