5-amino-2-cyclopropyl-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 160341
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: [nH]1c(=O)c2c(n(c3c1c(cc(n3)N)C)C1CC1)nccc2
• Canonical SMILES: Nc1cc(C)c2c(n1)n(C1CC1)c1ncccc1c(=O)[nH]2
• InChI: InChI=1S/C15H15N5O/c1-8-7-11(16)18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H2,16,18)(H,19,21)
• InChIKey: YIQLXAMOFWQAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-cyclopropyl-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 5-amino-2-cyclopropyl-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 2-Amino-11-cyclopropyl-5,11-dihydro-4-methyl-d3-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; 2-Amino Nevirapine-d3

Database IDs

• PubChem SID: 162254476
• PubChem CID: 71313321

CALCULATED PROPERTIES

• Acid pKa: 11.052866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0587615
• LogD (pH = 7.4): 2.1264665
• Log P: 2.2535744
• Molar Refractivity: 82.4959 cm^3
• Polarizability: 29.337719 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A618442

Labelled intermediate in the preparation of Nevirapine metabolites.