2-[4-(2-aminopyrimidin-4-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 619231
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1c(N2CC(N(Cc3c(cc(cc3)OC)F)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ccnc(n1)N
• InChI: InChI=1S/C18H24FN5O2/c1-26-15-3-2-13(16(19)10-15)11-23-7-8-24(12-14(23)5-9-25)17-4-6-21-18(20)22-17/h2-4,6,10,14,25H,5,7-9,11-12H2,1H3,(H2,20,21,22)
• InChIKey: SXXBRAOPEYAWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-4-pyrimidinyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870842
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.821959
• LogD (pH = 7.4): 1.2835494
• Log P: 1.588345
• Molar Refractivity: 100.281 cm^3
• Polarizability: 36.92818 Å^3
• Polar Surface Area: 87.74 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: 1.11
• LOG S: -1.77
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6