N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 373378
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c(nccc1c1ncccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N4O/c1-12-5-6-13(21-12)7-10-18-16-19-11-8-15(20-16)14-4-2-3-9-17-14/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
• InChIKey: FBKOJXAKSNTJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4444435
• LogD (pH = 7.4): 2.4467642
• Log P: 2.446794
• Molar Refractivity: 82.116 cm^3
• Polarizability: 31.57254 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.91
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5