5-methanesulfonyl-2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase ID: 782198
• Molecular Formular: C10H15N7O2S2
• Molecular Mass: 329.4018
• Monoisotopic Mass: 329.07286476
• SMILES: c1(n(nnn1)C)SCCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCSc1nnnn1C)S(=O)(=O)C
• InChI: InChI=1S/C10H15N7O2S2/c1-7-12-6-8(21(3,18)19)9(13-7)11-4-5-20-10-14-15-16-17(10)2/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: QQXCMVHBHAAZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine
• Synonyms: 2-methyl-5-(methylsulfonyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503384
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.18294717
• LogD (pH = 7.4): -0.1826474
• Log P: -0.18264358
• Molar Refractivity: 95.8586 cm^3
• Polarizability: 30.773285 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.54
• LOG S: -3.13
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 6