1-methanesulfonyl-4-(4-propylpyrimidine-5-carbonyl)-1,4-diazepane

• ChemBase ID: 411558
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(ncnc2)CCC)CCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-5-13-12(10-15-11-16-13)14(19)17-6-4-7-18(9-8-17)22(2,20)21/h10-11H,3-9H2,1-2H3
• InChIKey: UKMMTTNNLYJRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(4-propylpyrimidine-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-(4-propylpyrimidine-5-carbonyl)-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-4-[(4-propylpyrimidin-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.746801
• LogD (pH = 7.4): -0.74678516
• Log P: -0.746785
• Molar Refractivity: 84.2012 cm^3
• Polarizability: 32.53546 Å^3
• Polar Surface Area: 83.47 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: -0.27
• LOG S: -2.66
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3