4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 837765
• Molecular Formular: C19H25FN4
• Molecular Mass: 328.4270032
• Monoisotopic Mass: 328.20632504
• SMILES: n1c(nccc1CN1CCN(Cc2cc(F)ccc2)CC1)C(C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H25FN4/c1-15(2)19-21-7-6-18(22-19)14-24-10-8-23(9-11-24)13-16-4-3-5-17(20)12-16/h3-7,12,15H,8-11,13-14H2,1-2H3
• InChIKey: AUSTWIYPTURPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-isopropylpyrimidine
• Synonyms: 4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.845479
• LogD (pH = 7.4): 3.326138
• Log P: 3.531599
• Molar Refractivity: 95.4477 cm^3
• Polarizability: 36.597008 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -1.53
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5