[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 330332
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1c(N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(nc1N)N
• Canonical SMILES: OCC1(CCCN(C1)c1cc(N)nc(n1)N)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c18-13-5-2-1-4-12(13)9-17(11-24)6-3-7-23(10-17)15-8-14(19)21-16(20)22-15/h1-2,4-5,8,24H,3,6-7,9-11H2,(H4,19,20,21,22)
• InChIKey: GYQOEBAYAATTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(2,6-diaminopyrimidin-4-yl)-3-(2-fluorobenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055445
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.92999625
• LogD (pH = 7.4): 2.220933
• Log P: 2.4012718
• Molar Refractivity: 94.8235 cm^3
• Polarizability: 33.940216 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4