1-[(2-ethylpyrimidin-5-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 716496
• Molecular Formular: C17H29N5O2S
• Molecular Mass: 367.50946
• Monoisotopic Mass: 367.20419619
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)CC)CCC1)N1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-2-17-18-13-16(14-19-17)15-20-7-6-10-22(12-11-20)25(23,24)21-8-4-3-5-9-21/h13-14H,2-12,15H2,1H3
• InChIKey: WCUNWDARDWYAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13219759
• LogD (pH = 7.4): 0.6979603
• Log P: 0.73115516
• Molar Refractivity: 100.0141 cm^3
• Polarizability: 39.318687 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -1.63
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3