6-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purin-2-amine

• ChemBase ID: 780874
• Molecular Formular: C17H15ClN8
• Molecular Mass: 366.8076
• Monoisotopic Mass: 366.1108202
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)N)[nH]cn3)C1)c1c(Cl)cccc1
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c(n[nH]3)c2ccccc2Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H15ClN8/c18-11-4-2-1-3-9(11)13-10-7-26(6-5-12(10)24-25-13)16-14-15(21-8-20-14)22-17(19)23-16/h1-4,8H,5-7H2,(H,24,25)(H3,19,20,21,22,23)
• InChIKey: WFAJBZMFNRITMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purin-2-amine
• Synonyms: 6-[3-(2-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.701567
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6523252
• LogD (pH = 7.4): 2.6508245
• Log P: 2.6527827
• Molar Refractivity: 102.1404 cm^3
• Polarizability: 38.41489 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.34
• LOG S: -4.72
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2