4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 846182
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2n(cnn2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C14H15N7O2S/c1-7(12-20-16-6-21(12)3)17-13(22)9-4-15-11(19-14(9)23)10-5-24-8(2)18-10/h4-7H,1-3H3,(H,17,22)(H,15,19,23)
• InChIKey: MBJUJCRDLLTHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584313
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.97225654
• LogD (pH = 7.4): 0.97210103
• Log P: 0.9723781
• Molar Refractivity: 100.1812 cm^3
• Polarizability: 32.917053 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.16
• LOG S: -2.89
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 4