N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 622570
• Molecular Formular: C12H23N5O2S
• Molecular Mass: 301.40832
• Monoisotopic Mass: 301.157246
• SMILES: n1c(nc(c(c1NCCN(S(=O)(=O)C)C)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCN(S(=O)(=O)C)C)N(C)C
• InChI: InChI=1S/C12H23N5O2S/c1-9-10(2)14-12(16(3)4)15-11(9)13-7-8-17(5)20(6,18)19/h7-8H2,1-6H3,(H,13,14,15)
• InChIKey: JAFNEMGKAKVLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4168322
• LogD (pH = 7.4): -0.103498325
• Log P: 0.28917024
• Molar Refractivity: 83.1282 cm^3
• Polarizability: 30.755768 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.19
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5