1-methanesulfonyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine

• ChemBase ID: 434131
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O3S/c1-10-11(18-5-3-4-14-13(18)15-10)12(19)16-6-8-17(9-7-16)22(2,20)21/h3-5H,6-9H2,1-2H3
• InChIKey: SEMVGWBKXOLFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• IUPAC Traditional name: 1-methanesulfonyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• Synonyms: 2-methyl-3-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2743642
• LogD (pH = 7.4): -2.2742896
• Log P: -2.2742887
• Molar Refractivity: 82.0527 cm^3
• Polarizability: 30.932991 Å^3
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.83
• LOG S: -2.16
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1