2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 353399
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: n1c(N2CCC(CC2)Oc2ccc(F)cc2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c18-12-1-3-13(4-2-12)25-14-5-8-23(9-6-14)16-11-15(20-7-10-24)21-17(19)22-16/h1-4,11,14,24H,5-10H2,(H3,19,20,21,22)
• InChIKey: QVBAAHIKIQYNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({2-amino-6-[4-(4-fluorophenoxy)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571208
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.38320798
• LogD (pH = 7.4): 1.6295395
• Log P: 1.7741437
• Molar Refractivity: 97.111 cm^3
• Polarizability: 34.724876 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.23
• LOG S: -4.49
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6