4-{[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 701089
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2CCCC)C)N)cc1)N
• Canonical SMILES: CCCCc1c(NCc2ccc(cc2)S(=O)(=O)N)nc(nc1C)N
• InChI: InChI=1S/C16H23N5O2S/c1-3-4-5-14-11(2)20-16(17)21-15(14)19-10-12-6-8-13(9-7-12)24(18,22)23/h6-9H,3-5,10H2,1-2H3,(H2,18,22,23)(H3,17,19,20,21)
• InChIKey: IEUIJPKIYANUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide
• Synonyms: 4-{[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.219019
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4856141
• LogD (pH = 7.4): 1.7270046
• Log P: 2.2758327
• Molar Refractivity: 98.0822 cm^3
• Polarizability: 36.58953 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.81
• LOG S: -3.34
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 7