N-[(2-aminopyrimidin-5-yl)methyl]-5-(2-chlorophenyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 552116
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H15ClN4O2/c1-22(10-11-8-20-17(19)21-9-11)16(23)15-7-6-14(24-15)12-4-2-3-5-13(12)18/h2-9H,10H2,1H3,(H2,19,20,21)
• InChIKey: LRXOWUJVIKWOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-5-(2-chlorophenyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-5-(2-chlorophenyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-5-(2-chlorophenyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.15119
• LogD (pH = 7.4): 2.1535487
• Log P: 2.1535788
• Molar Refractivity: 93.0625 cm^3
• Polarizability: 35.496067 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.52
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4