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

• ChemBase ID: 573677
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N6O2/c1-9-11(10(2)22-21-9)7-19-15(23)12-8-18-14(20-16(12)24)13-5-3-4-6-17-13/h3-6,8H,7H2,1-2H3,(H,19,23)(H,21,22)(H,18,20,24)
• InChIKey: ZUPNAXLJSDRMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616022
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9489623
• LogD (pH = 7.4): 1.9515333
• Log P: 1.9518261
• Molar Refractivity: 99.9152 cm^3
• Polarizability: 33.164906 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.32
• LOG S: -2.69
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 4