2-(2-amino-2-methylpropanoyl)-N-(pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 834067
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1ncccc1)c1cc2CN(C(=O)C(N)(C)C)CCc2cc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c1-18(2,19)17(23)22-10-8-13-6-7-15(11-14(13)12-22)26(24,25)21-16-5-3-4-9-20-16/h3-7,9,11H,8,10,12,19H2,1-2H3,(H,20,21)
• InChIKey: JVKSOOTWDXZCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(2-methylalanyl)-N-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.816778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9952982
• LogD (pH = 7.4): 0.18778801
• Log P: 0.24759705
• Molar Refractivity: 99.7372 cm^3
• Polarizability: 39.197536 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.33
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3