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

• ChemBase ID: 545053
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c(nc(nc1)C)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C15H21N5O2/c1-5-20-10(3)12(9(2)19-20)6-7-16-14(21)13-8-17-11(4)18-15(13)22/h8H,5-7H2,1-4H3,(H,16,21)(H,17,18,22)
• InChIKey: NUNXLALUBLSTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9478035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6124699
• LogD (pH = 7.4): 1.6146618
• Log P: 1.6148111
• Molar Refractivity: 96.377 cm^3
• Polarizability: 31.004398 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.12
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5