N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase ID: 849739
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn2c(n1)nccc2)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-23(13-15-7-3-2-4-8-15)16-9-5-11-24(14-16)18(26)17-21-19-20-10-6-12-25(19)22-17/h2-4,6-8,10,12,16H,5,9,11,13-14H2,1H3
• InChIKey: VTXYJRULTMXRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5995627
• LogD (pH = 7.4): 1.136922
• Log P: 2.4997578
• Molar Refractivity: 111.9805 cm^3
• Polarizability: 37.64762 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -2.54
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4