N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride

• ChemBase ID: 62031
• Molecular Formular: C20H31Cl2N5O
• Molecular Mass: 428.39904
• Monoisotopic Mass: 427.190566
• SMILES: n12c(nc(c(c2C)CCC(=O)NC2CCCC2)C)cc(n1)C1CNCC1.Cl.Cl
• Canonical SMILES: O=C(NC1CCCC1)CCc1c(C)nc2n(c1C)nc(c2)C1CCNC1.Cl.Cl
• InChI: InChI=1S/C20H29N5O.2ClH/c1-13-17(7-8-20(26)23-16-5-3-4-6-16)14(2)25-19(22-13)11-18(24-25)15-9-10-21-12-15;;/h11,15-16,21H,3-10,12H2,1-2H3,(H,23,26);2*1H
• InChIKey: DAYPRFZUEOVXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride
• IUPAC Traditional name: N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride
• Synonyms: N-Cyclopentyl-3-(5,7-dimethyl-2-pyrrolidin-3-yl-pyrazolo[1,5-a]pyrimidin-6-yl)-propionamide dihydrochloride

Database IDs

• MDL Number: MFCD21605779
• PubChem SID: 162027770
• PubChem CID: 71298545

CALCULATED PROPERTIES

• Acid pKa: 15.272396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4499934
• LogD (pH = 7.4): -1.0600157
• Log P: 1.7839433
• Molar Refractivity: 112.8236 cm^3
• Polarizability: 39.206673 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false