1-(2-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 536366
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: n1c(N(Cc2nc3c([nH]2)cc(cc3)F)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H21FN6O/c1-24(11-16-21-14-5-4-12(19)9-15(14)22-16)18-20-7-6-17(23-18)25-8-2-3-13(26)10-25/h4-7,9,13,26H,2-3,8,10-11H2,1H3,(H,21,22)
• InChIKey: IRUSIVARTKIFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-{2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.06902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2734401
• LogD (pH = 7.4): 2.4331865
• Log P: 2.5411289
• Molar Refractivity: 98.409 cm^3
• Polarizability: 37.169365 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.06
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4