1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 750244
• Molecular Formular: C15H25N5O2S2
• Molecular Mass: 371.5213
• Monoisotopic Mass: 371.14496707
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)SC)CCC1)N1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H25N5O2S2/c1-23-15-16-11-14(12-17-15)13-18-5-4-8-20(10-9-18)24(21,22)19-6-2-3-7-19/h11-12H,2-10,13H2,1H3
• InChIKey: SXCPNICGDYDUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-{[2-(methylthio)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.26864687
• LogD (pH = 7.4): 0.30856946
• Log P: 0.32424304
• Molar Refractivity: 98.8667 cm^3
• Polarizability: 38.800774 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: -0.68
• LOG S: -1.63
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3