7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 258530
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(nc(n2)CC1C2CC(C1)CC2)S)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(CC1CC3CC1CC3)nc2S)C
• InChI: InChI=1S/C18H24N4O2S/c1-9(2)8-22-15-14(16(23)21-18(22)24)17(25)20-13(19-15)7-12-6-10-3-4-11(12)5-10/h9-12H,3-8H2,1-2H3,(H,19,20,25)(H,21,23,24)
• InChIKey: AOZDGYAUXZAFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-3H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• Synonyms: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD09836989
• PubChem SID: 164314440
• PubChem CID: 16777006

CALCULATED PROPERTIES

• Acid pKa: 7.5258093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.668618
• LogD (pH = 7.4): 3.4382136
• Log P: 3.6725526
• Molar Refractivity: 99.033 cm^3
• Polarizability: 37.347973 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%