N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 506217
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(ccn2)NCC)CC1)C
• Canonical SMILES: CCNc1ccnc(n1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N5O2S/c1-3-13-11-4-7-14-12(16-11)15-10-5-8-17(9-6-10)20(2,18)19/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,13,14,15,16)
• InChIKey: HQNUIQGQVWMNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[1-(methylsulfonyl)piperidin-4-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9070476
• LogD (pH = 7.4): -0.83086056
• Log P: -0.6259175
• Molar Refractivity: 81.4413 cm^3
• Polarizability: 30.190153 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.32
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4