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

• ChemBase ID: 504002
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(c(C(=O)NCc2sc(nc2CC)C)cnc1c1cnccc1)O
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H17N5O2S/c1-3-13-14(25-10(2)21-13)9-20-16(23)12-8-19-15(22-17(12)24)11-5-4-6-18-7-11/h4-8H,3,9H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: LDSSMHIPAJFEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.706433
• LogD (pH = 7.4): 2.7154818
• Log P: 2.7157934
• Molar Refractivity: 105.5102 cm^3
• Polarizability: 35.97308 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5