N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 601183
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H18N6O3/c1-26-11-4-2-3-10(7-11)12-8-13(23-22-12)17(25)19-6-5-15-20-14(18)9-16(24)21-15/h2-4,7-9H,5-6H2,1H3,(H,19,25)(H,22,23)(H3,18,20,21,24)
• InChIKey: GENRPYUBPKPHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360188
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6659229
• LogD (pH = 7.4): 1.6617191
• Log P: 1.6663237
• Molar Refractivity: 97.6207 cm^3
• Polarizability: 36.69065 Å^3
• Polar Surface Area: 139.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.53
• LOG S: -2.64
• Polar Surface Area: 139.04 Å^2
• Rotatable Bonds: 6