7-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 689835
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: c12c(ccn1C)c(c1cc3c(cc1)CCNC3)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C17H17N3/c1-20-9-6-16-15(5-8-19-17(16)20)13-3-2-12-4-7-18-11-14(12)10-13/h2-3,5-6,8-10,18H,4,7,11H2,1H3
• InChIKey: FPZGBMKRGZOEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5000186
• LogD (pH = 7.4): 0.6959358
• Log P: 2.690936
• Molar Refractivity: 81.5307 cm^3
• Polarizability: 33.053825 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -2.91
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1