5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 699809
• Molecular Formular: C19H18F2N6O
• Molecular Mass: 384.3826264
• Monoisotopic Mass: 384.15101567
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)NCC)C1)c1c(F)cccc1F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N6O/c1-2-22-19-23-8-11(9-24-19)18(28)27-7-6-15-12(10-27)17(26-25-15)16-13(20)4-3-5-14(16)21/h3-5,8-9H,2,6-7,10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: FONUONLYOARXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(2,6-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(2,6-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9343255
• LogD (pH = 7.4): 1.9344107
• Log P: 1.9344249
• Molar Refractivity: 103.277 cm^3
• Polarizability: 37.731907 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4