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

• ChemBase ID: 738706
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2)CN)C)cc1)N
• Canonical SMILES: NCc1cc(NCc2ccc(cc2)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C13H17N5O2S/c1-9-17-11(7-14)6-13(18-9)16-8-10-2-4-12(5-3-10)21(15,19)20/h2-6H,7-8,14H2,1H3,(H2,15,19,20)(H,16,17,18)
• InChIKey: SKIHPZJSHRAQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224911
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.35756
• LogD (pH = 7.4): -0.6738919
• Log P: 0.2910126
• Molar Refractivity: 82.5757 cm^3
• Polarizability: 31.533768 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.66
• LOG S: 0.13
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5