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

• ChemBase ID: 412685
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)c1ncccn1)C(=O)O)F
• InChI: InChI=1S/C18H21FN4O3/c1-26-15-5-4-13(19)12-14(15)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: CAZNGTUHBZZTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.71137404
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.57994294
• LogD (pH = 7.4): -0.6624712
• Log P: -0.57982135
• Molar Refractivity: 95.1345 cm^3
• Polarizability: 35.71665 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -6.37
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5