3-{[(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amino}propan-1-ol

• ChemBase ID: 561161
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c12c(ccn1C)c(c1ccc(cc1)CNCCCO)ccn2
• Canonical SMILES: OCCCNCc1ccc(cc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C18H21N3O/c1-21-11-8-17-16(7-10-20-18(17)21)15-5-3-14(4-6-15)13-19-9-2-12-22/h3-8,10-11,19,22H,2,9,12-13H2,1H3
• InChIKey: ZJOQYNCSOLKVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amino}propan-1-ol
• Synonyms: 3-{[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1550026
• LogD (pH = 7.4): 0.08787645
• Log P: 2.0209055
• Molar Refractivity: 89.3788 cm^3
• Polarizability: 36.282024 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -2.88
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6