5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 596003
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: c1(ncc(CN2CCN(Cc3cc(F)ccc3)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H28FN5O/c22-19-4-1-3-17(11-19)15-26-6-8-27(9-7-26)16-18-12-23-21(24-13-18)25-14-20-5-2-10-28-20/h1,3-4,11-13,20H,2,5-10,14-16H2,(H,23,24,25)
• InChIKey: AKPZYGZSTYPJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40749994
• LogD (pH = 7.4): 1.9883397
• Log P: 2.27558
• Molar Refractivity: 110.5386 cm^3
• Polarizability: 41.467594 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -1.44
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7