N-[4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 601981
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c12nc(cc(c3nc(c(c(c3)C)C)C)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: Cc1cc(nc(c1C)C)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5/c1-12-10-18(23-14(3)13(12)2)17-11-19(24-15-4-7-21-8-5-15)25-20-16(17)6-9-22-20/h6,9-11,15,21H,4-5,7-8H2,1-3H3,(H2,22,24,25)
• InChIKey: MDNMYLNGVCMZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• Synonyms: N-piperidin-4-yl-4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9989783
• LogD (pH = 7.4): 0.3936718
• Log P: 2.9064076
• Molar Refractivity: 102.8851 cm^3
• Polarizability: 40.530666 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: 3.22
• LOG S: -3.39
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3