2-(5-fluoro-2-methylphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 570774
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c(ccc(c1)F)C
• Canonical SMILES: OC(=O)C(c1cc(F)ccc1C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21FN4O2/c1-13-4-5-14(19)12-15(13)16(17(24)25)22-8-3-9-23(11-10-22)18-20-6-2-7-21-18/h2,4-7,12,16H,3,8-11H2,1H3,(H,24,25)
• InChIKey: NFHHEPOUMRJOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (5-fluoro-2-methylphenyl)[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (5-fluoro-2-methylphenyl)(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8596982
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.085559614
• LogD (pH = 7.4): 0.06814005
• Log P: 0.085284084
• Molar Refractivity: 93.7125 cm^3
• Polarizability: 34.929394 Å^3
• Polar Surface Area: 69.56 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: 3.37
• LOG S: -6.66
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4