3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 836064
• Molecular Formular: C19H23F2N5O2
• Molecular Mass: 391.4150264
• Monoisotopic Mass: 391.18198144
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H23F2N5O2/c1-25(10-13-8-23-18(22)24-9-13)12-19(28)6-3-7-26(17(19)27)11-14-4-2-5-15(20)16(14)21/h2,4-5,8-9,28H,3,6-7,10-12H2,1H3,(H2,22,23,24)
• InChIKey: CMMAIHUCQOOCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-1-(2,3-difluorobenzyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4852003
• LogD (pH = 7.4): 0.27785996
• Log P: 0.9728718
• Molar Refractivity: 102.2003 cm^3
• Polarizability: 37.897556 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.37
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6