2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine

• ChemBase ID: 4799
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c1nc2c(c(c1)NCCN1CCNCC1)c(c(o2)c1ccccc1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)CCNc1ccnc2c1c(c1ccccc1)c(o2)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
• InChIKey: QUIQCYFSBGOBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine
• IUPAC Traditional name: 2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine
• Synonyms: 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE

Database IDs

• PubChem SID: 99443617; 160968231
• PubChem CID: 11553058

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24328494
• LogD (pH = 7.4): 1.5866141
• Log P: 3.452105
• Molar Refractivity: 121.813 cm^3
• Polarizability: 49.742744 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.03
• LOG S: -4.07
• Solubility (Water): 3.41e-02 g/l

DETAILS

DrugBank - DB07146

Drug information: experimental