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

• ChemBase ID: 466260
• Molecular Formular: C17H16F2N6
• Molecular Mass: 342.3459464
• Monoisotopic Mass: 342.14045098
• SMILES: n1(c2c(cn1)C(Nc1nc(ncc1)N)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2Nc1ccnc(n1)N
• InChI: InChI=1S/C17H16F2N6/c18-10-4-5-15(12(19)8-10)25-14-3-1-2-13(11(14)9-22-25)23-16-6-7-21-17(20)24-16/h4-9,13H,1-3H2,(H3,20,21,23,24)
• InChIKey: WWHKYYVYLXCPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.828793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4834056
• LogD (pH = 7.4): 2.5436902
• Log P: 2.8154132
• Molar Refractivity: 93.4964 cm^3
• Polarizability: 33.42345 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: 3.76
• LOG S: -4.91
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3