5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase ID: 608826
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(ncc(CN2CC(OCC2)Cc2cc(F)ccc2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-6-21-19-22-11-16(12-23-19)13-24-7-8-25-18(14-24)10-15-4-3-5-17(20)9-15/h3-5,9,11-12,18H,2,6-8,10,13-14H2,1H3,(H,21,22,23)
• InChIKey: QSFBRDTXJYUFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine
• Synonyms: 5-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2137501
• LogD (pH = 7.4): 2.9905808
• Log P: 3.0191295
• Molar Refractivity: 99.0061 cm^3
• Polarizability: 36.911873 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.77
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7