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

• ChemBase ID: 440892
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c12c(ccn1C)c(c1cc(CNCCCO)ccc1)ccn2
• Canonical SMILES: OCCCNCc1cccc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C18H21N3O/c1-21-10-7-17-16(6-9-20-18(17)21)15-5-2-4-14(12-15)13-19-8-3-11-22/h2,4-7,9-10,12,19,22H,3,8,11,13H2,1H3
• InChIKey: QOLXPAAFYNJJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amino}propan-1-ol
• Synonyms: 3-{[3-(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): -1.1785119
• LogD (pH = 7.4): -0.04168187
• Log P: 2.0209055
• Molar Refractivity: 89.3788 cm^3
• Polarizability: 36.282314 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