N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 365466
• Molecular Formular: C15H16F2N4
• Molecular Mass: 290.3111464
• Monoisotopic Mass: 290.13430297
• SMILES: c1(nc(nc(c1C)C)N)NC1(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)Nc1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H16F2N4/c1-8-9(2)19-14(18)20-13(8)21-15(3-4-15)10-5-11(16)7-12(17)6-10/h5-7H,3-4H2,1-2H3,(H3,18,19,20,21)
• InChIKey: CMTOEYHYYJVGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.681746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2212126
• LogD (pH = 7.4): 2.4640036
• Log P: 3.010833
• Molar Refractivity: 79.6549 cm^3
• Polarizability: 28.11577 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.03
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3