N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 611902
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N5OS/c1-10(2)15-18-6-7-21(15)12(4)16(23)19-8-14-9-22-11(3)13(5)24-17(22)20-14/h6-7,9-10,12H,8H2,1-5H3,(H,19,23)
• InChIKey: XKMHUSVSWVWXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3838086
• LogD (pH = 7.4): 2.2466655
• Log P: 2.3798919
• Molar Refractivity: 106.5998 cm^3
• Polarizability: 35.94194 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.14
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5