5-(1-benzofuran-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 494470
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O1CCN(CC1)C1(CCCCC1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-4-8-22(9-5-1,27-10-12-28-13-11-27)16-23-21-25-18(15-24-26-21)20-14-17-6-2-3-7-19(17)29-20/h2-3,6-7,14-15H,1,4-5,8-13,16H2,(H,23,25,26)
• InChIKey: JWTUEFLGSKWHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83336055
• LogD (pH = 7.4): 2.4838035
• Log P: 2.856913
• Molar Refractivity: 114.2056 cm^3
• Polarizability: 45.177757 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.85
• LOG S: -4.16
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 5