6-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 844466
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C16H23N5O3/c1-11-18-16-17-9-13(15(23)21(16)19-11)14(22)20-7-3-5-12(10-20)6-4-8-24-2/h9,12H,3-8,10H2,1-2H3,(H,17,18,19)
• InChIKey: LCJLPCOQZMCHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3833597
• LogD (pH = 7.4): 1.382252
• Log P: 1.3833767
• Molar Refractivity: 91.0308 cm^3
• Polarizability: 33.429058 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -2.86
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5