1-{[2-methyl-7-(morpholin-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl}piperidin-4-ol dihydrochloride

• ChemBase ID: 62366
• Molecular Formular: C17H27Cl2N5O2
• Molecular Mass: 404.33458
• Monoisotopic Mass: 403.15418049
• SMILES: n12c(c(c(n1)C)CN1CCC(CC1)O)nccc2C1OCCNC1.Cl.Cl
• Canonical SMILES: OC1CCN(CC1)Cc1c(C)nn2c1nccc2C1CNCCO1.Cl.Cl
• InChI: InChI=1S/C17H25N5O2.2ClH/c1-12-14(11-21-7-3-13(23)4-8-21)17-19-5-2-15(22(17)20-12)16-10-18-6-9-24-16;;/h2,5,13,16,18,23H,3-4,6-11H2,1H3;2*1H
• InChIKey: UBGWPKODNYTVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-7-(morpholin-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl}piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 1-{[2-methyl-7-(morpholin-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl}piperidin-4-ol dihydrochloride
• Synonyms: 1-(2-Methyl-7-morpholin-2-yl-pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-piperidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD21605940
• PubChem SID: 162028105
• PubChem CID: 71298687

CALCULATED PROPERTIES

• Acid pKa: 15.179254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.2081804
• LogD (pH = 7.4): -1.7622112
• Log P: -0.6365843
• Molar Refractivity: 102.5023 cm^3
• Polarizability: 35.47378 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false