2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine

• ChemBase ID: 702130
• Molecular Formular: C16H15FN6
• Molecular Mass: 310.3289032
• Monoisotopic Mass: 310.13422273
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)N)C2)c1c(F)cccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C16H15FN6/c17-12-4-2-1-3-10(12)15-11-9-23(8-6-13(11)21-22-15)16-19-7-5-14(18)20-16/h1-5,7H,6,8-9H2,(H,21,22)(H2,18,19,20)
• InChIKey: MDSNEIVTZKCJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• Synonyms: 2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2939048
• LogD (pH = 7.4): 2.367087
• Log P: 2.5377197
• Molar Refractivity: 88.6889 cm^3
• Polarizability: 32.537266 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.5
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2