N2-[(4-methanesulfonylmorpholin-2-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 711320
• Molecular Formular: C13H23N5O3S
• Molecular Mass: 329.41842
• Monoisotopic Mass: 329.15216062
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(c(cn1)C)N(C)C)C
• Canonical SMILES: CN(c1nc(NCC2OCCN(C2)S(=O)(=O)C)ncc1C)C
• InChI: InChI=1S/C13H23N5O3S/c1-10-7-14-13(16-12(10)17(2)3)15-8-11-9-18(5-6-21-11)22(4,19)20/h7,11H,5-6,8-9H2,1-4H3,(H,14,15,16)
• InChIKey: CDSLFWQKTMZZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(4-methanesulfonylmorpholin-2-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(4-methanesulfonylmorpholin-2-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363718
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.16711
• LogD (pH = 7.4): -0.1228854
• Log P: -9.333263E-4
• Molar Refractivity: 87.2814 cm^3
• Polarizability: 32.680374 Å^3
• Polar Surface Area: 87.66 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: 1.45
• LOG S: -2.84
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4