1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 619241
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)15-11-16(23-22-15)14-5-9-24(10-6-14)18(26)17-13(3)21-19-20-7-4-8-25(17)19/h4,7-8,11-12,14H,5-6,9-10H2,1-3H3,(H,22,23)
• InChIKey: XXFLWUVGIKOABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9481023
• LogD (pH = 7.4): 0.94896054
• Log P: 0.9489715
• Molar Refractivity: 102.3508 cm^3
• Polarizability: 37.350468 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.27
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3