6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 583573
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc(cc(n1)C)NCc1onc(c1)CCC)c1cnccc1
• Canonical SMILES: CCCc1noc(c1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O/c1-3-5-14-9-15(23-22-14)11-19-16-8-12(2)20-17(21-16)13-6-4-7-18-10-13/h4,6-10H,3,5,11H2,1-2H3,(H,19,20,21)
• InChIKey: ALGWBUDSMIUWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: 6-methyl-N-[(3-propylisoxazol-5-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.459393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3771634
• LogD (pH = 7.4): 2.87071
• Log P: 2.8826234
• Molar Refractivity: 100.8268 cm^3
• Polarizability: 33.676403 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.58
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6