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

• ChemBase ID: 330281
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1c(nccc1c1ccncc1)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H17N5O/c1-2-3-13-10-14(22-21-13)11-19-16-18-9-6-15(20-16)12-4-7-17-8-5-12/h4-10H,2-3,11H2,1H3,(H,18,19,20)
• InChIKey: CDGWBNSVQPJGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2802937
• LogD (pH = 7.4): 2.3019152
• Log P: 2.3021972
• Molar Refractivity: 85.2209 cm^3
• Polarizability: 32.58812 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: 1.75
• LOG S: -3.2
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6