4-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase ID: 408118
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H22N4O2/c25-17-9-6-15(7-10-17)5-8-16-4-1-2-13-24(16)19(26)18-14-23-12-3-11-21-20(23)22-18/h3,6-7,9-12,14,16,25H,1-2,4-5,8,13H2
• InChIKey: HCIDPAHARXNUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 4-{2-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.555354
• LogD (pH = 7.4): 2.5520358
• Log P: 2.5554085
• Molar Refractivity: 101.0511 cm^3
• Polarizability: 37.61131 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -2.72
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4