{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 336982
• Molecular Formular: C20H28N6OS2
• Molecular Mass: 432.60592
• Monoisotopic Mass: 432.17660155
• SMILES: c1(nc2n(c1CNCc1nc(sc1)C(C)C)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1csc(n1)C(C)C)ccs2
• InChI: InChI=1S/C20H28N6OS2/c1-14(2)18-22-15(13-29-18)11-21-12-16-17(23-20-26(16)9-10-28-20)19(27)25-6-4-5-24(3)7-8-25/h9-10,13-14,21H,4-8,11-12H2,1-3H3
• InChIKey: VDALDHRSAWPRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl]({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4413921
• LogD (pH = 7.4): 1.1935622
• Log P: 1.6938474
• Molar Refractivity: 128.9941 cm^3
• Polarizability: 44.716057 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.45
• LOG S: -3.49
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 5