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

• ChemBase ID: 558772
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)N)C2)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N6/c21-18-8-10-22-20(23-18)26-11-9-17-16(12-26)19(25-24-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-8,10H,9,11-12H2,(H,24,25)(H2,21,22,23)
• InChIKey: YVCFOMVLBNPTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1405778
• LogD (pH = 7.4): 3.2138605
• Log P: 3.3844945
• Molar Refractivity: 104.9227 cm^3
• Polarizability: 40.44537 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: 4.28
• LOG S: -5.35
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2