4-[5-(2-aminoethyl)-2-methoxyphenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 375393
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)OC
• InChI: InChI=1S/C22H23N5O/c1-28-20-5-4-15(6-8-23)11-19(20)18-12-21(27-22-17(18)7-10-25-22)26-14-16-3-2-9-24-13-16/h2-5,7,9-13H,6,8,14,23H2,1H3,(H2,25,26,27)
• InChIKey: OBEOMOCESGPMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-aminoethyl)-2-methoxyphenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[5-(2-aminoethyl)-2-methoxyphenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[5-(2-aminoethyl)-2-methoxyphenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7573072
• LogD (pH = 7.4): 0.37271273
• Log P: 2.6998174
• Molar Refractivity: 112.731 cm^3
• Polarizability: 44.306335 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -1.45
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7