5-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 755554
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: n1c(c(cnc1NCc1oc(C(=O)NC)cc1)F)N1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H18FN5O2/c1-17-14(22)12-5-4-10(23-12)8-18-15-19-9-11(16)13(20-15)21-6-2-3-7-21/h4-5,9H,2-3,6-8H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: RTHLABQJTFLOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-N-methylfuran-2-carboxamide
• Synonyms: 5-{[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0744971
• LogD (pH = 7.4): 1.2289299
• Log P: 1.2313377
• Molar Refractivity: 86.2177 cm^3
• Polarizability: 30.235565 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.87
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5