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

• ChemBase ID: 315759
• Molecular Formular: C21H33N5O2S
• Molecular Mass: 419.58402
• Monoisotopic Mass: 419.23549632
• SMILES: c1(c(n2c(n1)scc2)CN1CC(OCCC)CCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H33N5O2S/c1-3-13-28-17-6-4-8-24(15-17)16-18-19(22-21-26(18)12-14-29-21)20(27)25-9-5-7-23(2)10-11-25/h12,14,17H,3-11,13,15-16H2,1-2H3
• InChIKey: GYKLAAPOWFEVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-{5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepane
• Synonyms: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(3-propoxy-1-piperidinyl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1681802
• LogD (pH = 7.4): 0.9237247
• Log P: 1.54349
• Molar Refractivity: 128.8752 cm^3
• Polarizability: 44.74033 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.6
• LOG S: -1.67
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4