N-(2,4-dimethylphenyl)-3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)propanamide

• ChemBase ID: 731924
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c2[nH]ccc2ccc1NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N4O/c1-12-3-5-15(13(2)11-12)21-17(23)8-10-19-16-6-4-14-7-9-20-18(14)22-16/h3-7,9,11H,8,10H2,1-2H3,(H,21,23)(H2,19,20,22)
• InChIKey: WTEFLYLXHGZGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}propanamide
• Synonyms: N~1~-(2,4-dimethylphenyl)-N~3~-1H-pyrrolo[2,3-b]pyridin-6-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613314
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7880538
• LogD (pH = 7.4): 3.4429357
• Log P: 3.4651737
• Molar Refractivity: 94.5912 cm^3
• Polarizability: 34.961464 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.13
• LOG S: -4.12
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5