N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}adamantane-1-carboxamide

• ChemBase ID: 125631
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C1)C3)C2
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
• InChIKey: HPFLVTSWRFCPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}adamantane-1-carboxamide
• IUPAC Traditional name: adatanserin
• Synonyms: Adatanserin

Database IDs

• CAS Number: 127266-56-2
• PubChem SID: 162219981
• PubChem CID: 130918
• Chemspider ID: 115774
• Unique Ingredient Identifier: W5U6WQM26H
• Wikipedia Title: Adatanserin

CALCULATED PROPERTIES

• Acid pKa: 15.435311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3467435
• LogD (pH = 7.4): 2.26611
• Log P: 2.3086698
• Molar Refractivity: 106.2852 cm^3
• Polarizability: 40.806328 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true