N-(2-methoxyethyl)-4-(4-methylpyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 340108
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2c(nc(c1)NCCOC)[nH]cc2)c1c(ccnc1)C
• Canonical SMILES: COCCNc1cc(c2cnccc2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H18N4O/c1-11-3-5-17-10-14(11)13-9-15(18-7-8-21-2)20-16-12(13)4-6-19-16/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: LPFFAUMVFCSCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5955071
• LogD (pH = 7.4): 2.170625
• Log P: 2.185032
• Molar Refractivity: 84.5115 cm^3
• Polarizability: 33.17447 Å^3
• Polar Surface Area: 62.83 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: 1.97
• LOG S: -2.94
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5