N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 341136
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(nn2c(c1)CN(c1nc(c3c(O)cccc3)nc(c1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O3/c1-13-10-18(23-19(22-13)15-4-2-3-5-17(15)28)25-7-8-26-14(12-25)11-16(24-26)20(29)21-6-9-27/h2-5,10-11,27-28H,6-9,12H2,1H3,(H,21,29)
• InChIKey: HNZKXSKIBFRFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3423314
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3490689
• LogD (pH = 7.4): 1.2637221
• Log P: 1.486521
• Molar Refractivity: 130.7678 cm^3
• Polarizability: 40.61192 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.92
• LOG S: -2.29
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 5