4-[2-(propan-2-yl)pyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 690540
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S1(=O)(=O)CCN(C(=O)c2cnc(nc2)C(C)C)CC1
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H17N3O3S/c1-9(2)11-13-7-10(8-14-11)12(16)15-3-5-19(17,18)6-4-15/h7-9H,3-6H2,1-2H3
• InChIKey: SHKXRESVGJAQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2-isopropylpyrimidine-5-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(2-isopropylpyrimidin-5-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2985539
• LogD (pH = 7.4): -0.29854587
• Log P: -0.29854575
• Molar Refractivity: 71.0217 cm^3
• Polarizability: 27.722425 Å^3
• Polar Surface Area: 80.23 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: -1.8
• LOG S: -1.04
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 2