4-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 577386
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(OCO2)cc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc3c(c2)OCO3)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H20N4O2/c1-22(2)8-7-19-17-10-14(13-5-6-20-18(13)21-17)12-3-4-15-16(9-12)24-11-23-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,21)
• InChIKey: CRHBKQLDQJHVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N'-[4-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0467415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64290535
• LogD (pH = 7.4): 1.1587728
• Log P: 2.5781364
• Molar Refractivity: 94.3697 cm^3
• Polarizability: 37.432255 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -3.04
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5