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

• ChemBase ID: 433068
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-10-14(2)24(23-13)9-8-20-18(25)16-11-21-17(22-19(16)26)12-27-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: SWHSOQBLSGWGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.57157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5447702
• LogD (pH = 7.4): 2.5474317
• Log P: 2.5477533
• Molar Refractivity: 112.3119 cm^3
• Polarizability: 37.737125 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.77
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7