1-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase ID: 617236
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nc2n(c1)cccn2)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-18(12-15-6-2-1-3-7-15)16-8-4-10-23(13-16)19(26)17-14-24-11-5-9-21-20(24)22-17/h1-3,5-7,9,11,14,16H,4,8,10,12-13H2
• InChIKey: ZMUCIBJXJZCPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)-2-phenylethanone
• Synonyms: 1-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3-piperidinyl]-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395792
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8841091
• LogD (pH = 7.4): 1.884121
• Log P: 1.8841211
• Molar Refractivity: 99.7903 cm^3
• Polarizability: 37.081066 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.47
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4