3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

• ChemBase ID: 5338
• Molecular Formular: C18H14ClN5
• Molecular Mass: 335.79026
• Monoisotopic Mass: 335.09377315
• SMILES: c1c(c2nc(Nc3cc(Cl)ccc3)ccn2n1)c1cc(ccc1)N
• Canonical SMILES: Clc1cccc(c1)Nc1ccn2c(n1)c(cn2)c1cccc(c1)N
• InChI: InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
• InChIKey: JDNMRPIWJIDDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
• IUPAC Traditional name: 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
• Synonyms: 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

Database IDs

• PubChem SID: 99444169; 160968767
• PubChem CID: 6419789

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1028957
• LogD (pH = 7.4): 4.109614
• Log P: 4.1097
• Molar Refractivity: 107.2147 cm^3
• Polarizability: 37.073185 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.95
• LOG S: -4.82
• Solubility (Water): 5.12e-03 g/l

DETAILS

DrugBank - DB07698

Drug information: experimental