N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 485659
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2c[nH]nc2c2ccccc2)nc(c1)O
• InChI: InChI=1S/C16H16N6O2/c17-12-8-14(23)21-13(20-12)6-7-18-16(24)11-9-19-22-15(11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,18,24)(H,19,22)(H3,17,20,21,23)
• InChIKey: JCLRPTKEDABVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94604
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9864124
• LogD (pH = 7.4): 1.9855528
• Log P: 1.9867803
• Molar Refractivity: 91.28 cm^3
• Polarizability: 34.158165 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.36
• LOG S: -1.87
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5