N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 828875
• Molecular Formular: C18H18F2N6
• Molecular Mass: 356.3725264
• Monoisotopic Mass: 356.15610105
• SMILES: n1(c2c(cn1)C(Nc1nc(nc(c1)C)N)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H18F2N6/c1-10-7-17(25-18(21)23-10)24-14-3-2-4-15-12(14)9-22-26(15)16-6-5-11(19)8-13(16)20/h5-9,14H,2-4H2,1H3,(H3,21,23,24,25)
• InChIKey: YMERZHVLMJMQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0941818
• LogD (pH = 7.4): 2.1982791
• Log P: 2.9467833
• Molar Refractivity: 98.0879 cm^3
• Polarizability: 35.17875 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.22
• LOG S: -5.4
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3