N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 590271
• Molecular Formular: C17H14F2N4O
• Molecular Mass: 328.3160664
• Monoisotopic Mass: 328.11356753
• SMILES: c1(c(Oc2c(CNc3ncccn3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNc1ncccn1
• InChI: InChI=1S/C17H14F2N4O/c1-11-5-6-13(15(19)14(11)18)24-16-12(4-2-7-20-16)10-23-17-21-8-3-9-22-17/h2-9H,10H2,1H3,(H,21,22,23)
• InChIKey: HJJMQBBJXUCVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine
• Synonyms: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5984774
• LogD (pH = 7.4): 3.60163
• Log P: 3.6016703
• Molar Refractivity: 87.3461 cm^3
• Polarizability: 31.69181 Å^3
• Polar Surface Area: 59.93 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: 3.06
• LOG S: -5.26
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5