5-methanesulfonyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 387517
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1n(cnc1)CC(C)C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-10(2)8-19-9-15-5-12(19)6-17-14-13(22(4,20)21)7-16-11(3)18-14/h5,7,9-10H,6,8H2,1-4H3,(H,16,17,18)
• InChIKey: FHUJSTFKLAKWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidin-4-amine
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1007887
• LogD (pH = 7.4): 0.4335942
• Log P: 0.46949917
• Molar Refractivity: 87.9434 cm^3
• Polarizability: 33.002575 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -3.19
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6