N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 525162
• Molecular Formular: C16H20FN5
• Molecular Mass: 301.3619032
• Monoisotopic Mass: 301.17027389
• SMILES: n1c(c(cnc1NC(C1CC1)c1nc(ccc1)C)F)N(C)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H20FN5/c1-10-5-4-6-13(19-10)14(11-7-8-11)20-16-18-9-12(17)15(21-16)22(2)3/h4-6,9,11,14H,7-8H2,1-3H3,(H,18,20,21)
• InChIKey: HHDWMRVCEXUYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5896235
• LogD (pH = 7.4): 2.7560713
• Log P: 2.7586792
• Molar Refractivity: 86.0329 cm^3
• Polarizability: 31.268818 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -2.48
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5