3-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine

• ChemBase ID: 375234
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1(N2CC(C2)Oc2c(F)cccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CC(C2)Oc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21FN4O/c1-12-21-16-7-9-20-8-6-14(16)18(22-12)23-10-13(11-23)24-17-5-3-2-4-15(17)19/h2-5,13,20H,6-11H2,1H3
• InChIKey: RHTPMQPQPPPQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC Traditional name: 3-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• Synonyms: 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43197757
• LogD (pH = 7.4): 0.79762816
• Log P: 2.9221041
• Molar Refractivity: 91.2934 cm^3
• Polarizability: 34.18404 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -1.59
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3