4-[2-(propan-2-yl)-1H-imidazol-5-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 599778
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1([nH]c(nc1)C(C)C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CC(c1ncc([nH]1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H20N6/c1-12(2)18-23-11-16(24-18)15-9-17(25-19-14(15)6-8-21-19)22-10-13-5-3-4-7-20-13/h3-9,11-12H,10H2,1-2H3,(H,23,24)(H2,21,22,25)
• InChIKey: WQXNXDIHPBZJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1H-imidazol-5-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(2-isopropyl-3H-imidazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(2-isopropyl-1H-imidazol-5-yl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5896909
• LogD (pH = 7.4): 2.606922
• Log P: 2.692649
• Molar Refractivity: 98.9916 cm^3
• Polarizability: 38.887684 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -2.44
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5