N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 524625
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: n1c(cc(o1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H18FN5O/c19-13-3-1-12(2-4-13)17-9-14(25-24-17)10-21-18-15-5-7-20-8-6-16(15)22-11-23-18/h1-4,9,11,20H,5-8,10H2,(H,21,22,23)
• InChIKey: NFEDTHQEBZYACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.716286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9645804
• LogD (pH = 7.4): 0.13632512
• Log P: 2.2184904
• Molar Refractivity: 94.8771 cm^3
• Polarizability: 35.703144 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -1.57
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4