N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 618220
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)Cn1c(=O)nccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H20N4O4S/c1-13-4-6-14(7-5-13)25(23,24)19-10-2-8-17-15(21)12-20-11-3-9-18-16(20)22/h3-7,9,11,19H,2,8,10,12H2,1H3,(H,17,21)
• InChIKey: INXGVTJNSOWFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32320967
• LogD (pH = 7.4): -0.32358593
• Log P: -0.3232048
• Molar Refractivity: 93.8292 cm^3
• Polarizability: 36.190952 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -3.07
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 7