3-[1-methyl-3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 648364
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c2nc(nn2C)c2ncccn2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cn1nc(nc1c1cc2CCCCc2[nH]c1=O)c1ncccn1
• InChI: InChI=1S/C16H16N6O/c1-22-15(20-14(21-22)13-17-7-4-8-18-13)11-9-10-5-2-3-6-12(10)19-16(11)23/h4,7-9H,2-3,5-6H2,1H3,(H,19,23)
• InChIKey: XZWAUYONTDIGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[2-methyl-5-(pyrimidin-2-yl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-(1-methyl-3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.517953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.046339
• LogD (pH = 7.4): 2.0463092
• Log P: 2.0463395
• Molar Refractivity: 119.8263 cm^3
• Polarizability: 31.787197 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.38
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 2