5-{[2-(furan-2-yl)azepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 521703
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(c2occc2)CCCCC1
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-12-18-17-19-13(10-16(23)22(17)20-12)11-21-8-4-2-3-6-14(21)15-7-5-9-24-15/h5,7,9-10,14,23H,2-4,6,8,11H2,1H3
• InChIKey: OHSHQTFJPVAQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(furan-2-yl)azepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-{[2-(furan-2-yl)azepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-{[2-(2-furyl)-1-azepanyl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6022677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4100527
• LogD (pH = 7.4): 2.4752038
• Log P: 2.4671156
• Molar Refractivity: 100.9007 cm^3
• Polarizability: 34.0524 Å^3
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -1.97
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 3