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

• ChemBase ID: 577458
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(CNc2ncnc(c2)COC)cc1)N
• Canonical SMILES: COCc1ncnc(c1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O3S/c1-20-8-11-6-13(17-9-16-11)15-7-10-2-4-12(5-3-10)21(14,18)19/h2-6,9H,7-8H2,1H3,(H2,14,18,19)(H,15,16,17)
• InChIKey: WGKTWUZGOCLSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38956606
• LogD (pH = 7.4): 0.40394396
• Log P: 0.4047236
• Molar Refractivity: 81.045 cm^3
• Polarizability: 30.801043 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -0.71
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 6