N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 564045
• Molecular Formular: C12H15FN6
• Molecular Mass: 262.2861032
• Monoisotopic Mass: 262.13422273
• SMILES: n1c(c(cnc1NCc1c(nccc1)N)F)N(C)C
• Canonical SMILES: Nc1ncccc1CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C12H15FN6/c1-19(2)11-9(13)7-17-12(18-11)16-6-8-4-3-5-15-10(8)14/h3-5,7H,6H2,1-2H3,(H2,14,15)(H,16,17,18)
• InChIKey: XDJBASQHFMSOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1799496
• LogD (pH = 7.4): 1.2592342
• Log P: 1.3188351
• Molar Refractivity: 75.2902 cm^3
• Polarizability: 25.886396 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -1.75
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4