5-methanesulfonyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 840389
• Molecular Formular: C15H23N7O2S
• Molecular Mass: 365.45382
• Monoisotopic Mass: 365.16339401
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCc1n(cnn1)C)C1CNCCC1
• Canonical SMILES: Cn1cnnc1CCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N7O2S/c1-22-10-19-21-13(22)5-7-17-15-18-9-12(25(2,23)24)14(20-15)11-4-3-6-16-8-11/h9-11,16H,3-8H2,1-2H3,(H,17,18,20)
• InChIKey: REKNBAIMTWSRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-methanesulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: 5-(methylsulfonyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280752
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.523745
• LogD (pH = 7.4): -3.2690816
• Log P: -1.3881296
• Molar Refractivity: 98.4415 cm^3
• Polarizability: 36.564648 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.69
• LOG S: -0.72
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 6