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

• ChemBase ID: 362281
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c12c(c3cc(CNCCCO)ccc3)ccnc1[nH]cc2
• Canonical SMILES: OCCCNCc1cccc(c1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N3O/c21-10-2-7-18-12-13-3-1-4-14(11-13)15-5-8-19-17-16(15)6-9-20-17/h1,3-6,8-9,11,18,21H,2,7,10,12H2,(H,19,20)
• InChIKey: VEEXTAUEQGWLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129827
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4134849
• LogD (pH = 7.4): -0.26556793
• Log P: 1.7972294
• Molar Refractivity: 84.4821 cm^3
• Polarizability: 34.520493 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -2.44
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6