4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 680490
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-13-17(24-11-3-9-21-20(24)22-13)18(25)23-10-2-4-16(12-23)14-5-7-15(8-6-14)19(26)27/h3,5-9,11,16H,2,4,10,12H2,1H3,(H,26,27)
• InChIKey: UTDSCUBPHFFRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0693703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28167728
• LogD (pH = 7.4): -1.9558239
• Log P: 1.1633844
• Molar Refractivity: 102.0952 cm^3
• Polarizability: 37.438335 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.57
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3