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

• ChemBase ID: 343655
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c2c(ncc1)cccc2
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2c(n1)[nH]cc2)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H21N5/c1-2-4-19-16(3-1)15(7-11-23-19)18-13-20(25-14-5-9-22-10-6-14)26-21-17(18)8-12-24-21/h1-4,7-8,11-14,22H,5-6,9-10H2,(H2,24,25,26)
• InChIKey: NHSIZKCXMHCPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.98900694
• LogD (pH = 7.4): 0.22989777
• Log P: 2.7376714
• Molar Refractivity: 104.6614 cm^3
• Polarizability: 42.845108 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.16
• LOG S: -4.5
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3