N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 446707
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H22FN5/c22-18-7-5-16(6-8-18)14-27-12-2-4-19(15-27)25-21-24-11-9-20(26-21)17-3-1-10-23-13-17/h1,3,5-11,13,19H,2,4,12,14-15H2,(H,24,25,26)
• InChIKey: WODHNFFYZJFIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[1-(4-fluorobenzyl)-3-piperidinyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96978414
• LogD (pH = 7.4): 2.7425823
• Log P: 3.368087
• Molar Refractivity: 105.5287 cm^3
• Polarizability: 40.82704 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.75
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5