1,3-dimethyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 497138
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)C2CCSCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H24N4O3S/c1-17-13(11-14(21)18(2)16(17)23)15(22)20-7-5-19(6-8-20)12-3-9-24-10-4-12/h11-12H,3-10H2,1-2H3
• InChIKey: AJUJUGKQHJRRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7600176
• LogD (pH = 7.4): -1.0196941
• Log P: -0.44012305
• Molar Refractivity: 95.1868 cm^3
• Polarizability: 36.037117 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -2.18
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 2