3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 504775
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-2-13-11-21-22-17(13)14-6-9-23(10-7-14)18(25)15-12-20-16-5-3-4-8-24(16)19(15)26/h3-5,8,11-12,14H,2,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: ZAHFTDKVTLMNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1409914
• LogD (pH = 7.4): 1.1411278
• Log P: 1.1411295
• Molar Refractivity: 100.6887 cm^3
• Polarizability: 36.773575 Å^3
• Polar Surface Area: 81.66 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: 0.94
• LOG S: -2.56
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3