N-butyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

• ChemBase ID: 191984
• Molecular Formular: C11H18N6O2
• Molecular Mass: 266.29962
• Monoisotopic Mass: 266.14912385
• SMILES: C12(C(=NN=CN2)N(C(=O)N1C)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C12NC=NN=C2N(C(=O)N1C)C
• InChI: InChI=1S/C11H18N6O2/c1-4-5-6-12-9(18)11-8(15-14-7-13-11)16(2)10(19)17(11)3/h7H,4-6H2,1-3H3,(H,12,18)(H,13,14)
• InChIKey: QLGGUVFQJMCPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide
• IUPAC Traditional name: N-butyl-5,7-dimethyl-6-oxo-4H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

Database IDs

• PubChem SID: 164247894
• PubChem CID: 4529595

CALCULATED PROPERTIES

• Acid pKa: 14.831995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4622851
• LogD (pH = 7.4): -0.4622846
• Log P: -0.46228456
• Molar Refractivity: 68.0795 cm^3
• Polarizability: 25.790045 Å^3
• Polar Surface Area: 89.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds