2-(2-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 623923
• Molecular Formular: C20H24N4O4S
• Molecular Mass: 416.49396
• Monoisotopic Mass: 416.15182627
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3cnc(nc3)C)CCc2cc1)NCC1OCCC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H24N4O4S/c1-14-21-10-17(11-22-14)20(25)24-7-6-15-4-5-19(9-16(15)13-24)29(26,27)23-12-18-3-2-8-28-18/h4-5,9-11,18,23H,2-3,6-8,12-13H2,1H3
• InChIKey: RQEMNFBYXZDWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-methylpyrimidine-5-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-[(2-methylpyrimidin-5-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.107238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78395236
• LogD (pH = 7.4): 0.7832022
• Log P: 0.78398037
• Molar Refractivity: 109.45 cm^3
• Polarizability: 42.03155 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.64
• LOG S: -3.0
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4