5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 642063
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1ccncc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccncc1)S(=O)(=O)C
• InChI: InChI=1S/C12H14N4O2S/c1-9-14-8-11(19(2,17)18)12(16-9)15-7-10-3-5-13-6-4-10/h3-6,8H,7H2,1-2H3,(H,14,15,16)
• InChIKey: HVCDFQKYJRNUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• Synonyms: 2-methyl-5-(methylsulfonyl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720636
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.024464387
• LogD (pH = 7.4): 0.08477693
• Log P: 0.08641341
• Molar Refractivity: 74.3133 cm^3
• Polarizability: 27.996569 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -0.53
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 4