N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide

• ChemBase ID: 580098
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: S(=O)(=O)(N1CC(Nc2nc(ncc2CCC)C)CCCC1)N(C)C
• Canonical SMILES: CCCc1cnc(nc1NC1CCCCN(C1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H29N5O2S/c1-5-8-14-11-17-13(2)18-16(14)19-15-9-6-7-10-21(12-15)24(22,23)20(3)4/h11,15H,5-10,12H2,1-4H3,(H,17,18,19)
• InChIKey: ZTHWDSVHXYCWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide
• Synonyms: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.624355
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1180345
• LogD (pH = 7.4): 1.8113511
• Log P: 1.8346581
• Molar Refractivity: 98.3688 cm^3
• Polarizability: 37.74905 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.03
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4