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

• ChemBase ID: 583057
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2c(cc1)cccc2)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2ccc3c(n2)cccc3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H21N5/c1-2-4-18-14(3-1)5-6-19(25-18)17-13-20(24-15-7-10-22-11-8-15)26-21-16(17)9-12-23-21/h1-6,9,12-13,15,22H,7-8,10-11H2,(H2,23,24,26)
• InChIKey: UPWHYFLVFWWEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2651583
• LogD (pH = 7.4): 0.62541056
• Log P: 3.1235216
• Molar Refractivity: 104.2894 cm^3
• Polarizability: 42.848423 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: 3.11
• LOG S: -4.46
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3