2-(4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 470601
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: n12c(C(=O)N3CCN(c4ncccn4)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H18N6OS/c27-18(24-9-11-25(12-10-24)19-21-7-4-8-22-19)17-14-28-20-23-16(13-26(17)20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
• InChIKey: ONSXVBMDJFXGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-1-yl)pyrimidine
• Synonyms: 6-phenyl-3-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5341222
• LogD (pH = 7.4): 2.5377886
• Log P: 2.5378354
• Molar Refractivity: 120.1848 cm^3
• Polarizability: 41.347633 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -5.34
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3