6-(2-fluoro-6-methoxyphenyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 655954
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: c1(c2c(F)cccc2OC)cc(ncn1)NC(C)C
• Canonical SMILES: COc1cccc(c1c1ncnc(c1)NC(C)C)F
• InChI: InChI=1S/C14H16FN3O/c1-9(2)18-13-7-11(16-8-17-13)14-10(15)5-4-6-12(14)19-3/h4-9H,1-3H3,(H,16,17,18)
• InChIKey: YNKVKUDYMLCDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluoro-6-methoxyphenyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-fluoro-6-methoxyphenyl)-N-isopropylpyrimidin-4-amine
• Synonyms: 6-(2-fluoro-6-methoxyphenyl)-N-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.856226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9061007
• LogD (pH = 7.4): 2.9084306
• Log P: 2.9084604
• Molar Refractivity: 73.8408 cm^3
• Polarizability: 28.322407 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.77
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4