4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 743246
• Molecular Formular: C15H18N4O2S2
• Molecular Mass: 350.45902
• Monoisotopic Mass: 350.08711784
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CCSCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-9-17-12(8-23-9)13-16-7-11(14(20)18-13)15(21)19(2)10-3-5-22-6-4-10/h7-8,10H,3-6H2,1-2H3,(H,16,18,20)
• InChIKey: GOMAIWOISHMBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(tetrahydro-2H-thiopyran-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6333756
• LogD (pH = 7.4): 2.6331036
• Log P: 2.633379
• Molar Refractivity: 103.0298 cm^3
• Polarizability: 35.249123 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.19
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3