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

• ChemBase ID: 430674
• Molecular Formular: C22H26N6OS
• Molecular Mass: 422.54644
• Monoisotopic Mass: 422.18888048
• SMILES: c1(nc2n(c1CNCCCn1cncc1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCCn1cncc1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H26N6OS/c1-26(12-8-18-6-3-2-4-7-18)21(29)20-19(28-14-15-30-22(28)25-20)16-23-9-5-11-27-13-10-24-17-27/h2-4,6-7,10,13-15,17,23H,5,8-9,11-12,16H2,1H3
• InChIKey: VIQHZTMTYRFZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-({[3-(imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N-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): -1.4380075
• LogD (pH = 7.4): 0.6816447
• Log P: 1.9354644
• Molar Refractivity: 131.3112 cm^3
• Polarizability: 45.154404 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -4.19
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 10