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

• ChemBase ID: 509711
• Molecular Formular: C21H18N6
• Molecular Mass: 354.40782
• Monoisotopic Mass: 354.15929461
• SMILES: c1(n[nH]c2c1c(ccc2)C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1cccc2c1c(n[nH]2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N6/c1-13-5-4-7-17-19(13)20(27-26-17)16-11-18(25-21-15(16)8-10-23-21)24-12-14-6-2-3-9-22-14/h2-11H,12H2,1H3,(H,26,27)(H2,23,24,25)
• InChIKey: INJGZRHWFXSEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.682731
• LogD (pH = 7.4): 3.746
• Log P: 3.7468646
• Molar Refractivity: 107.2015 cm^3
• Polarizability: 42.787178 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.46
• LOG S: -4.55
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4