5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 432418
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(nc(c(c1NCc1nocc1)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCc1nocc1)N1CCCC1
• InChI: InChI=1S/C14H19N5O/c1-10-11(2)16-14(19-6-3-4-7-19)17-13(10)15-9-12-5-8-20-18-12/h5,8H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: LQZAPAFZFIWQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: N-(3-isoxazolylmethyl)-5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.598135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46795657
• LogD (pH = 7.4): 1.7939929
• Log P: 2.1248803
• Molar Refractivity: 80.3103 cm^3
• Polarizability: 28.418343 Å^3
• Polar Surface Area: 67.08 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: 2.41
• LOG S: -3.25
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4