5-{[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 818377
• Molecular Formular: C19H21FN6
• Molecular Mass: 352.4086432
• Monoisotopic Mass: 352.18117292
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)N(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H21FN6/c1-25(2)19-21-9-13(10-22-19)11-26-8-7-17-16(12-26)18(24-23-17)14-3-5-15(20)6-4-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: NFBJKHYCGWYMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7380372
• LogD (pH = 7.4): 2.3688056
• Log P: 2.713585
• Molar Refractivity: 102.2177 cm^3
• Polarizability: 38.433987 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.01
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4