N-methyl-5-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 530376
• Molecular Formular: C21H24N6OS
• Molecular Mass: 408.51986
• Monoisotopic Mass: 408.17323042
• SMILES: c1(nc2n(c1CNCc1cn(nc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H24N6OS/c1-25(9-8-16-6-4-3-5-7-16)20(28)19-18(27-10-11-29-21(27)24-19)14-22-12-17-13-23-26(2)15-17/h3-7,10-11,13,15,22H,8-9,12,14H2,1-2H3
• InChIKey: ARNJRSRQFKMVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-5-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-methyl-5-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25581732
• LogD (pH = 7.4): 1.8311099
• Log P: 2.120911
• Molar Refractivity: 138.0213 cm^3
• Polarizability: 43.305862 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -4.2
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 8