2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 622841
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)(CO)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c20-16-5-2-1-4-15(16)11-19(13-26)6-3-8-24(12-19)18-10-17(21-7-9-25)22-14-23-18/h1-2,4-5,10,14,25-26H,3,6-9,11-13H2,(H,21,22,23)
• InChIKey: DVMSADXICBPPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({6-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7461686
• LogD (pH = 7.4): 2.008422
• Log P: 2.1630137
• Molar Refractivity: 101.9628 cm^3
• Polarizability: 37.103825 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.76
• LOG S: -4.18
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7