2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide

• ChemBase ID: 861056
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(nc([nH]c1)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c1-9-11(14(22)21-16-17-6-7-24-16)4-3-5-12(9)20-15(23)13-8-18-10(2)19-13/h3-8H,1-2H3,(H,18,19)(H,20,23)(H,17,21,22)
• InChIKey: SXFBGAPDPCCGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide
• Synonyms: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3789356
• LogD (pH = 7.4): 2.4033778
• Log P: 2.4039247
• Molar Refractivity: 93.8714 cm^3
• Polarizability: 33.74673 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -2.93
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4