5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 844548
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(oc(c1CN(Cc1cnc(nc1)NC)C)C)c1occc1
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C16H19N5O2/c1-11-13(20-15(23-11)14-5-4-6-22-14)10-21(3)9-12-7-18-16(17-2)19-8-12/h4-8H,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: ICAITDIFXAZTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.556244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14161313
• LogD (pH = 7.4): 1.1244342
• Log P: 1.1751109
• Molar Refractivity: 98.8468 cm^3
• Polarizability: 33.070587 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -1.54
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6