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

• ChemBase ID: 423796
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O2/c1-23-16-4-2-3-5-17(16)24-13-10-22(11-13)18-14-6-8-19-9-7-15(14)20-12-21-18/h2-5,12-13,19H,6-11H2,1H3
• InChIKey: CRASFQHVBHURHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1367263
• LogD (pH = 7.4): -0.033582915
• Log P: 2.0435793
• Molar Refractivity: 92.9158 cm^3
• Polarizability: 35.269737 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -1.17
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4