2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 762325
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCN(CC1)c1nc3c(s1)cccc3)cccn2
• InChI: InChI=1S/C19H18N6OS/c1-13-16(25-8-4-7-20-18(25)21-13)17(26)23-9-11-24(12-10-23)19-22-14-5-2-3-6-15(14)27-19/h2-8H,9-12H2,1H3
• InChIKey: MAYTXOCTXZIRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7188462
• LogD (pH = 7.4): 1.7193677
• Log P: 1.7193744
• Molar Refractivity: 105.223 cm^3
• Polarizability: 39.673443 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -4.18
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2