4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 633932
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1c(C)nc2n1cccn2)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-17(26-11-5-10-21-19(26)22-14)18(27)23-16-8-12-25(13-9-16)20(28)24-15-6-3-2-4-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XMINYIKWALMNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• Synonyms: N-[1-(anilinocarbonyl)piperidin-4-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09430367
• LogD (pH = 7.4): 0.09438062
• Log P: 0.094381995
• Molar Refractivity: 108.0878 cm^3
• Polarizability: 39.28548 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.91
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3