4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 313337
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2ccncc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c1-11-21-14(10-25-11)15-20-9-13(17(24)22-15)16(23)19-6-2-3-12-4-7-18-8-5-12/h4-5,7-10H,2-3,6H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: CEZISFXVLMTJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.594466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6564648
• LogD (pH = 7.4): 2.7720964
• Log P: 2.7741508
• Molar Refractivity: 105.4917 cm^3
• Polarizability: 36.071182 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -1.61
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6