N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 384584
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(n(cnn1)CCOC)CN(c1nc2[nH]ccc2cc1)C
• Canonical SMILES: COCCn1cnnc1CN(c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C14H18N6O/c1-19(9-13-18-16-10-20(13)7-8-21-2)12-4-3-11-5-6-15-14(11)17-12/h3-6,10H,7-9H2,1-2H3,(H,15,17)
• InChIKey: CEKQANGRVWOHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29987174
• LogD (pH = 7.4): 0.806464
• Log P: 0.8197173
• Molar Refractivity: 82.7331 cm^3
• Polarizability: 30.461458 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.51
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6