1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 632387
• Molecular Formular: C22H22N6O2S
• Molecular Mass: 434.51408
• Monoisotopic Mass: 434.15249497
• SMILES: n12c(C(=O)N3CCN(c4ncccn4)CCC3)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H22N6O2S/c1-30-19-7-3-2-6-16(19)17-14-28-18(15-31-22(28)25-17)20(29)26-10-5-11-27(13-12-26)21-23-8-4-9-24-21/h2-4,6-9,14-15H,5,10-13H2,1H3
• InChIKey: MWTAGOLVQNQACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 6-(2-methoxyphenyl)-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4366508
• LogD (pH = 7.4): 2.4400802
• Log P: 2.4401238
• Molar Refractivity: 131.5134 cm^3
• Polarizability: 45.71796 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -5.43
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3