2-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 340588
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H22N6OS/c1-3-22-11-13-7-5-4-6-12(13)10-14(22)15(23)17-8-9-24-16-18-19-20-21(16)2/h4-7,14H,3,8-11H2,1-2H3,(H,17,23)
• InChIKey: ZLAVGMZVFYMFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2629285
• LogD (pH = 7.4): 1.5387238
• Log P: 1.6519805
• Molar Refractivity: 109.2087 cm^3
• Polarizability: 36.569862 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6