5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine

• ChemBase ID: 418730
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: n12c(nnc1cccc2)CNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1nnc2n1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C13H14N6O2S/c1-9-14-7-10(22(2,20)21)13(16-9)15-8-12-18-17-11-5-3-4-6-19(11)12/h3-7H,8H2,1-2H3,(H,14,15,16)
• InChIKey: MMIAKRISRMAJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine
• Synonyms: 2-methyl-5-(methylsulfonyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5140505
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.627208
• LogD (pH = 7.4): -0.6268299
• Log P: -0.6268248
• Molar Refractivity: 85.8918 cm^3
• Polarizability: 31.01739 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.24
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 4