3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 550816
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H33N5O3/c1-15-4-3-5-16(2)24(15)14-20(28)23-9-10-25-18(13-23)12-17(22-25)6-7-19(27)21-8-11-26/h12,15-16,26H,3-11,13-14H2,1-2H3,(H,21,27)/t15-,16+
• InChIKey: CGWJUQJMTOFWNP-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-(5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1276698
• LogD (pH = 7.4): -1.3550901
• Log P: -0.4242478
• Molar Refractivity: 118.5884 cm^3
• Polarizability: 41.57198 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -3.22
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7