1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 401423
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24(12-16-6-3-2-4-7-16)18-8-5-9-25(14-18)19(27)10-17-11-21-20-22-15-23-26(20)13-17/h2-4,6-7,11,13,15,18H,5,8-10,12,14H2,1H3
• InChIKey: WQLDGODZXDIMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: N-benzyl-N-methyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3552926
• LogD (pH = 7.4): 0.3368542
• Log P: 1.6993926
• Molar Refractivity: 116.371 cm^3
• Polarizability: 39.68622 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -1.45
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5