4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 587615
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: c1(C(=O)N(Cc2n(cnn2)CCOC)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C17H19N7O3/c1-23(10-14-22-20-11-24(14)7-8-27-2)17(26)12-9-19-15(21-16(12)25)13-5-3-4-6-18-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,21,25)
• InChIKey: NJYWQSXAFABPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.60962
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.5383082
• LogD (pH = 7.4): 0.5381952
• Log P: 0.5384574
• Molar Refractivity: 109.8215 cm^3
• Polarizability: 36.78984 Å^3
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.22
• LOG S: -2.16
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 7