6-methyl-1-[3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)propyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 726037
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n1(c(=O)cccc1C)CCCNc1nc2[nH]ccc2cc1
• Canonical SMILES: Cc1cccc(=O)n1CCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H18N4O/c1-12-4-2-5-15(21)20(12)11-3-9-17-14-7-6-13-8-10-18-16(13)19-14/h2,4-8,10H,3,9,11H2,1H3,(H2,17,18,19)
• InChIKey: ZZPKDHJFKQHOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-[3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)propyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-(3-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}propyl)pyridin-2-one
• Synonyms: 6-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93986094
• LogD (pH = 7.4): 1.597622
• Log P: 1.6200786
• Molar Refractivity: 87.105 cm^3
• Polarizability: 31.683023 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.81
• LOG S: -2.81
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5