4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 602084
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: S1(=O)(=O)CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H18N4O3S/c1-9-10(8-13-12(14-9)15(2)3)11(17)16-4-6-20(18,19)7-5-16/h8H,4-7H2,1-3H3
• InChIKey: NAKCATCTPBHIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 5-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0746843
• LogD (pH = 7.4): -1.0737275
• Log P: -1.0737152
• Molar Refractivity: 76.162 cm^3
• Polarizability: 28.885023 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.09
• LOG S: -1.75
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2