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

• ChemBase ID: 614501
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(nc(c1)CCN)C)N
• Canonical SMILES: NCCc1cc(NCCc2ccc(cc2)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C15H21N5O2S/c1-11-19-13(6-8-16)10-15(20-11)18-9-7-12-2-4-14(5-3-12)23(17,21)22/h2-5,10H,6-9,16H2,1H3,(H2,17,21,22)(H,18,19,20)
• InChIKey: UFPHGWDIWQFKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462529
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5092397
• LogD (pH = 7.4): -1.2481575
• Log P: 0.6262221
• Molar Refractivity: 92.0301 cm^3
• Polarizability: 35.059277 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: 5
• H Donor: 3
• Log P: 0.27
• LOG S: -0.87
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 7