4-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 590159
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: S(=O)(=O)(c1ccc(CNc2cc(C3CC3)ncn2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H16N4O2S/c15-21(19,20)12-5-1-10(2-6-12)8-16-14-7-13(11-3-4-11)17-9-18-14/h1-2,5-7,9,11H,3-4,8H2,(H2,15,19,20)(H,16,17,18)
• InChIKey: ZSTKJCIKRWTASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.99681586
• LogD (pH = 7.4): 1.3508983
• Log P: 1.3586414
• Molar Refractivity: 81.9908 cm^3
• Polarizability: 31.120928 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.02
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5