2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 424088
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H25N5OS/c1-12(2)15-18-6-9-22(15)13(3)16(23)19-10-14-11-24-17(20-14)21-7-4-5-8-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3,(H,19,23)
• InChIKey: CAOOEWTXLUGWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.62027
• LogD (pH = 7.4): 2.4387183
• Log P: 2.571349
• Molar Refractivity: 95.5907 cm^3
• Polarizability: 36.32527 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.38
• LOG S: -2.06
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6