4-[3-(2-aminoethyl)phenyl]-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 368334
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ccc1)CCN)NC1CCCC1
• Canonical SMILES: NCCc1cccc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N4/c21-10-8-14-4-3-5-15(12-14)18-13-19(23-16-6-1-2-7-16)24-20-17(18)9-11-22-20/h3-5,9,11-13,16H,1-2,6-8,10,21H2,(H2,22,23,24)
• InChIKey: MXDHJVVDJSNSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-aminoethyl)phenyl]-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[3-(2-aminoethyl)phenyl]-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[3-(2-aminoethyl)phenyl]-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047941
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.03727264
• LogD (pH = 7.4): 1.3914425
• Log P: 3.70539
• Molar Refractivity: 100.2253 cm^3
• Polarizability: 39.781338 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.94
• LOG S: -3.89
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5