4-{3-[(cyclopentylamino)methyl]-4-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 469635
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CNC1CCCC1)N
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N4O/c1-25-18-7-6-13(10-14(18)12-23-15-4-2-3-5-15)17-11-19(21)24-20-16(17)8-9-22-20/h6-11,15,23H,2-5,12H2,1H3,(H3,21,22,24)
• InChIKey: YQQICRVUNXMDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0562725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6559763
• LogD (pH = 7.4): 1.3021721
• Log P: 3.3899338
• Molar Refractivity: 101.2147 cm^3
• Polarizability: 40.48073 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.67
• LOG S: -3.78
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5