N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 492477
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1oc(c(c1C)CCCNc1nc2[nH]ccc2cc1)C
• Canonical SMILES: Cc1onc(c1CCCNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H18N4O/c1-10-13(11(2)20-19-10)4-3-8-16-14-6-5-12-7-9-17-15(12)18-14/h5-7,9H,3-4,8H2,1-2H3,(H2,16,17,18)
• InChIKey: KVSTVRWJTFJCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7616651
• LogD (pH = 7.4): 2.4197373
• Log P: 2.442213
• Molar Refractivity: 80.5993 cm^3
• Polarizability: 29.656078 Å^3
• Polar Surface Area: 66.74 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: 2.68
• LOG S: -3.45
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 5