3-({[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 696501
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H19N5O2S/c1-10-12(8-19(2)18-10)13-3-5-15-14(17-13)16-7-11-4-6-22(20,21)9-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: GQASMUKSZHAFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.529781
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.31124493
• LogD (pH = 7.4): -0.30879366
• Log P: -0.3087623
• Molar Refractivity: 97.0694 cm^3
• Polarizability: 33.632393 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.17
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4