5-{1H-pyrrolo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 653682
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: c1(c2c([nH]cc2)ccn1)c1c2c(CNCC2)ccc1
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1nccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N3/c1-2-11-10-17-7-4-12(11)13(3-1)16-14-5-8-18-15(14)6-9-19-16/h1-3,5-6,8-9,17-18H,4,7,10H2
• InChIKey: TVZHGOXTZDNZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H-pyrrolo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-{1H-pyrrolo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1H-pyrrolo[3,2-c]pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0065787
• LogD (pH = 7.4): 0.1829752
• Log P: 2.4856484
• Molar Refractivity: 76.3094 cm^3
• Polarizability: 32.01639 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.74
• LOG S: -1.5
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1