(1S,9R)-6-oxo-N-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

• ChemBase ID: 222610
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)NC(=N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H24N6O2/c21-19(24-20-22-15-5-2-1-4-14(15)18(28)23-20)25-9-12-8-13(11-25)16-6-3-7-17(27)26(16)10-12/h3,6-7,12-13H,1-2,4-5,8-11H2,(H3,21,22,23,24,28)
• InChIKey: YVUJAGJKXPYIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-oxo-N-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide
• IUPAC Traditional name: (1S,9R)-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide

Database IDs

• PubChem SID: 164278520
• PubChem CID: 42649048

CALCULATED PROPERTIES

• Acid pKa: 11.319548
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8681585
• LogD (pH = 7.4): -1.8078312
• Log P: 0.24277964
• Molar Refractivity: 118.6663 cm^3
• Polarizability: 39.37518 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds