N,N-dimethyl-4-({[6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 520962
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(CNc2cc(ncn2)C(C)C)cc1)N(C)C
• Canonical SMILES: CC(c1ncnc(c1)NCc1ccc(cc1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-12(2)15-9-16(19-11-18-15)17-10-13-5-7-14(8-6-13)23(21,22)20(3)4/h5-9,11-12H,10H2,1-4H3,(H,17,18,19)
• InChIKey: QCUSVWWXQDXWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-({[6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(6-isopropylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-{[(6-isopropylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.996096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8627356
• LogD (pH = 7.4): 2.261163
• Log P: 2.2697194
• Molar Refractivity: 93.5864 cm^3
• Polarizability: 35.51448 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.82
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5