1-methanesulfonyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepane

• ChemBase ID: 478227
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C)CCC)CCC1)C
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O2S/c1-4-6-13-15-12(2)11-14(16-13)17-7-5-8-18(10-9-17)21(3,19)20/h11H,4-10H2,1-3H3
• InChIKey: OOPFBXJKBOTWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepane
• Synonyms: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(methylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19762877
• LogD (pH = 7.4): 1.3995899
• Log P: 1.4956684
• Molar Refractivity: 84.6959 cm^3
• Polarizability: 32.547935 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.87