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

• ChemBase ID: 864946
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(C)C)ccc1)NCc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H21N5/c1-14(2)18-6-3-7-19(25-18)17-11-20(26-21-16(17)8-10-23-21)24-13-15-5-4-9-22-12-15/h3-12,14H,13H2,1-2H3,(H2,23,24,26)
• InChIKey: NPLBHYCLYIAADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(propan-2-yl)pyridin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(6-isopropylpyridin-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(6-isopropyl-2-pyridinyl)-N-(3-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7283747
• LogD (pH = 7.4): 3.9821944
• Log P: 3.9861293
• Molar Refractivity: 104.3034 cm^3
• Polarizability: 41.22602 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.17
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5