N-(2-methyl-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 423072
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C(NC(=O)c2sccc2)(C)C)CC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2S/c1-18(2,20-16(24)14-5-4-12-26-14)17(25)23-10-8-22(9-11-23)13-15-19-6-7-21(15)3/h4-7,12H,8-11,13H2,1-3H3,(H,20,24)
• InChIKey: WFYNWEVCWASQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(1,1-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22482872
• LogD (pH = 7.4): 0.8099591
• Log P: 0.8303317
• Molar Refractivity: 101.6716 cm^3
• Polarizability: 38.620724 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.08
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5