N-[4-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 826650
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)OC)NC1CCNCC1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N4O2/c1-25-17-4-3-13(11-18(17)26-2)16-12-19(23-14-5-8-21-9-6-14)24-20-15(16)7-10-22-20/h3-4,7,10-12,14,21H,5-6,8-9H2,1-2H3,(H2,22,23,24)
• InChIKey: JRHRERQOYISFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• Synonyms: 4-(3,4-dimethoxyphenyl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047305
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6286732
• LogD (pH = 7.4): -0.25291196
• Log P: 2.2646742
• Molar Refractivity: 103.6665 cm^3
• Polarizability: 41.12626 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.68
• LOG S: -3.05
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 5