[4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase ID: 597842
• Molecular Formular: C14H23FN4O2
• Molecular Mass: 298.3564232
• Monoisotopic Mass: 298.18050422
• SMILES: n1c(ncc(c1N(C)C)F)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C14H23FN4O2/c1-18(2)12-11(15)8-16-13(17-12)19(3)9-14(10-20)4-6-21-7-5-14/h8,20H,4-7,9-10H2,1-3H3
• InChIKey: SSXQYTZPPPQVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• Synonyms: (4-{[[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062593
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0563258
• LogD (pH = 7.4): 1.1986034
• Log P: 1.2007852
• Molar Refractivity: 81.5217 cm^3
• Polarizability: 29.561834 Å^3
• Polar Surface Area: 61.72 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: 2.38
• LOG S: -2.53
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5