N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 666705
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-15-22-19-21-13-16(18(28)26(19)23-15)17(27)24(2)14-20(9-5-3-6-10-20)25-11-7-4-8-12-25/h13H,3-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: QJWVUAJTGKILDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N,2-dimethyl-7-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0563872
• LogD (pH = 7.4): 0.12329246
• Log P: 1.989165
• Molar Refractivity: 109.6002 cm^3
• Polarizability: 40.848732 Å^3
• Polar Surface Area: 83.36 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: 1.63
• LOG S: -3.41
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 4