N-cyclopentyl-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 852602
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N2CCCCC2)c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cc(NC2CCCC2)nc2c1cc[nH]2)N1CCCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(28-13-4-1-5-14-28)18-9-6-11-24-21(18)19-15-20(26-16-7-2-3-8-16)27-22-17(19)10-12-25-22/h6,9-12,15-16H,1-5,7-8,13-14H2,(H2,25,26,27)
• InChIKey: CSBSDTWBULGYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5357802
• LogD (pH = 7.4): 3.6065116
• Log P: 3.6074967
• Molar Refractivity: 115.4818 cm^3
• Polarizability: 44.982994 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.26
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4