3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 561154
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)c3c(nc(nc3)N(C)C)C)CC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H25N5O3S/c1-12-14(10-17-16(18-12)19(2)3)15(22)21-7-5-20(6-8-21)13-4-9-25(23,24)11-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: SBPXZPFBLFVSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-{[4-(1,1-dioxidotetrahydro-3-thienyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2118454
• LogD (pH = 7.4): -1.1083595
• Log P: -1.1068689
• Molar Refractivity: 97.1613 cm^3
• Polarizability: 37.01345 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.91
• LOG S: -2.41
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3