N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 721909
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2Nc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N6/c1-13-7-8-15(11-14(13)2)26-18-6-4-5-17(16(18)12-23-26)24-20-22-10-9-19(21-3)25-20/h7-12,17H,4-6H2,1-3H3,(H2,21,22,24,25)
• InChIKey: CIMHQQGOLVYPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5848186
• LogD (pH = 7.4): 3.6612418
• Log P: 3.8585563
• Molar Refractivity: 108.6394 cm^3
• Polarizability: 39.411667 Å^3
• Polar Surface Area: 67.66 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: 3.21
• LOG S: -4.48
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4