4-{5-[(cyclopentylamino)methyl]-2-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 500994
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1c(ccc(c1)CNC1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1c1cc(N)nc2c1cc[nH]2)CNC1CCCC1
• InChI: InChI=1S/C20H24N4O/c1-25-18-7-6-13(12-23-14-4-2-3-5-14)10-17(18)16-11-19(21)24-20-15(16)8-9-22-20/h6-11,14,23H,2-5,12H2,1H3,(H3,21,22,24)
• InChIKey: VCSUXQCYUMWLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(cyclopentylamino)methyl]-2-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{5-[(cyclopentylamino)methyl]-2-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-{5-[(cyclopentylamino)methyl]-2-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33486056
• LogD (pH = 7.4): 0.8020686
• Log P: 3.3899338
• Molar Refractivity: 101.2147 cm^3
• Polarizability: 40.48763 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: 3.52
• LOG S: -3.65
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5