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

• ChemBase ID: 846825
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1c(cc(o1)C)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C14H13N5O/c1-10-7-12(19-20-10)9-17-14-16-6-4-13(18-14)11-3-2-5-15-8-11/h2-8H,9H2,1H3,(H,16,17,18)
• InChIKey: CVPGLACLRSHXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3605893
• LogD (pH = 7.4): 1.3864157
• Log P: 1.3867546
• Molar Refractivity: 76.1515 cm^3
• Polarizability: 28.908777 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.16
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4