N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 572850
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c(nc(nc1)C)O)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H25N5O3/c1-6-22-12(3)15(11(2)20-22)10-21(7-8-25-5)17(24)14-9-18-13(4)19-16(14)23/h9H,6-8,10H2,1-5H3,(H,18,19,23)
• InChIKey: RQZWFCNQWMWQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.934538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4550886
• LogD (pH = 7.4): 1.4568845
• Log P: 1.4570324
• Molar Refractivity: 107.5622 cm^3
• Polarizability: 35.39356 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -2.92
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7