2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 355806
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-13-22-19-21-12-16(18(27)25(19)23-13)17(26)24-11-5-3-7-15(24)9-8-14-6-2-4-10-20-14/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3,(H,21,22,23)
• InChIKey: LOLCLJZKXOWBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-6-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1250196
• LogD (pH = 7.4): 2.1709073
• Log P: 2.1726713
• Molar Refractivity: 101.7354 cm^3
• Polarizability: 37.705227 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -1.2
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4