1-(benzenesulfonyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine

• ChemBase ID: 576019
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1)cccn2
• InChI: InChI=1S/C18H19N5O3S/c1-14-16(23-9-5-8-19-18(23)20-14)17(24)21-10-12-22(13-11-21)27(25,26)15-6-3-2-4-7-15/h2-9H,10-13H2,1H3
• InChIKey: NZMKVBAIPWIPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• Synonyms: 2-methyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.159838
• LogD (pH = 7.4): -0.1597635
• Log P: -0.15976255
• Molar Refractivity: 102.2017 cm^3
• Polarizability: 38.57703 Å^3
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.82
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 2