2-ethyl-N-[2-(pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 670090
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1cnccc1)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O/c1-2-22-14-17-8-4-3-7-16(17)12-18(22)19(23)21-11-9-15-6-5-10-20-13-15/h3-8,10,13,18H,2,9,11-12,14H2,1H3,(H,21,23)
• InChIKey: WPTYIOMHACKISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[2-(pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-(pyridin-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.39816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30894348
• LogD (pH = 7.4): 1.9463601
• Log P: 2.213474
• Molar Refractivity: 92.4184 cm^3
• Polarizability: 35.76936 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.72
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5