N-(4-{furo[3,2-c]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-amine

• ChemBase ID: 528470
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c2c3c(occ3)ccn2)c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2c(n1)[nH]cc2)c1nccc2c1cco2
• InChI: InChI=1S/C19H19N5O/c1-6-20-7-2-12(1)23-17-11-15(13-3-8-22-19(13)24-17)18-14-5-10-25-16(14)4-9-21-18/h3-5,8-12,20H,1-2,6-7H2,(H2,22,23,24)
• InChIKey: DTRHTGDFUUQFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.69

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.832984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.419942
• LogD (pH = 7.4): -0.5897087
• Log P: 1.907318
• Molar Refractivity: 97.0523 cm^3
• Polarizability: 39.624657 Å^3
• Polar Surface Area: 78.77 Å^2