N-(4-cyclopentylpyrimidin-2-yl)-1-(propane-1-sulfonyl)azepan-3-amine

• ChemBase ID: 444841
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: S(=O)(=O)(N1CC(Nc2nc(C3CCCC3)ccn2)CCCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCCC(C1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-2-13-25(23,24)22-12-6-5-9-16(14-22)20-18-19-11-10-17(21-18)15-7-3-4-8-15/h10-11,15-16H,2-9,12-14H2,1H3,(H,19,20,21)
• InChIKey: CTHZBANCCPXTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyclopentylpyrimidin-2-yl)-1-(propane-1-sulfonyl)azepan-3-amine
• IUPAC Traditional name: N-(4-cyclopentylpyrimidin-2-yl)-1-(propane-1-sulfonyl)azepan-3-amine
• Synonyms: N-(4-cyclopentylpyrimidin-2-yl)-1-(propylsulfonyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.742858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6710036
• LogD (pH = 7.4): 2.6836698
• Log P: 2.6838338
• Molar Refractivity: 101.1547 cm^3
• Polarizability: 39.249012 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: 3.78
• LOG S: -5.1
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5