2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

• ChemBase ID: 356359
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(N2CCN(Cc3c(OC(C(=O)O)C)cccc3)CCC2)ncccn1
• Canonical SMILES: CC(C(=O)O)Oc1ccccc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O3/c1-15(18(24)25)26-17-7-3-2-6-16(17)14-22-10-5-11-23(13-12-22)19-20-8-4-9-21-19/h2-4,6-9,15H,5,10-14H2,1H3,(H,24,25)
• InChIKey: ZWUXTRHMACVYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• Synonyms: 2-{2-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5922916
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3698212
• LogD (pH = 7.4): -0.44967687
• Log P: -0.36942747
• Molar Refractivity: 99.6667 cm^3
• Polarizability: 37.83949 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -5.83
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6