2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 697832
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1c(N2Cc3c(CC2)cccc3)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc2c(c1)CN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N3/c1-2-4-14-11-19(10-8-12(14)3-1)15-6-5-13-7-9-17-16(13)18-15/h1-7,9H,8,10-11H2,(H,17,18)
• InChIKey: HOGLPNGLYWKPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1739182
• LogD (pH = 7.4): 3.6756363
• Log P: 3.6886604
• Molar Refractivity: 77.6045 cm^3
• Polarizability: 29.457478 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.76
• LOG S: -3.38
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1