(1S,9R)-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

• ChemBase ID: 221756
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Cc1nc([nH]c(=O)c1)NC(=N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H20N6O2/c1-10-5-14(24)20-17(19-10)21-16(18)22-7-11-6-12(9-22)13-3-2-4-15(25)23(13)8-11/h2-5,11-12H,6-9H2,1H3,(H3,18,19,20,21,24)
• InChIKey: WRJPIAXFOGOTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide
• IUPAC Traditional name: (1S,9R)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide

Database IDs

• PubChem SID: 164277666
• PubChem CID: 42648889

CALCULATED PROPERTIES

• Acid pKa: 11.374723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7671397
• LogD (pH = 7.4): -2.7134068
• Log P: -0.6571626
• Molar Refractivity: 106.9864 cm^3
• Polarizability: 34.591515 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds