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

• ChemBase ID: 434492
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(n2cnnc2)ccc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2cccc(c2)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N6O/c1-25-8-7-19-17-10-16(15-5-6-20-18(15)23-17)13-3-2-4-14(9-13)24-11-21-22-12-24/h2-6,9-12H,7-8H2,1H3,(H2,19,20,23)
• InChIKey: MDIANXDTBFUJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0525945
• LogD (pH = 7.4): 1.6722806
• Log P: 1.6919957
• Molar Refractivity: 109.7918 cm^3
• Polarizability: 38.50388 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.27
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6