N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 393765
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: c12c(ncnc1CCNCC2)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CNc1ncnc2c1CCNCC2)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)24-14-4-2-1-3-11(14)9-21-15-12-5-7-20-8-6-13(12)22-10-23-15/h1-4,10,20H,5-9H2,(H,21,22,23)
• InChIKey: OIWHTPXWUVDWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[2-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(trifluoromethoxy)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.19029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0057373354
• LogD (pH = 7.4): 1.106635
• Log P: 3.189278
• Molar Refractivity: 81.6473 cm^3
• Polarizability: 30.91235 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -2.89
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4