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

• ChemBase ID: 563635
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2)CCN)C)cc1)N
• Canonical SMILES: NCCc1cc(NCc2ccc(cc2)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C14H19N5O2S/c1-10-18-12(6-7-15)8-14(19-10)17-9-11-2-4-13(5-3-11)22(16,20)21/h2-5,8H,6-7,9,15H2,1H3,(H2,16,20,21)(H,17,18,19)
• InChIKey: MPNYVTLNCQCCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305979
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.767941
• LogD (pH = 7.4): -1.5200182
• Log P: 0.30057624
• Molar Refractivity: 87.2751 cm^3
• Polarizability: 33.295383 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -0.29
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 6