N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}benzamide

• ChemBase ID: 181832
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC(=O)c2ccccc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H15N5O3/c1-23-16-15(18(26)24(2)19(23)27)21-13-9-8-12(10-14(13)22-16)20-17(25)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,25)
• InChIKey: GXEDSSWFTZAWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}benzamide
• IUPAC Traditional name: N-{1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}benzamide

Database IDs

• PubChem SID: 164237742
• PubChem CID: 2721668

CALCULATED PROPERTIES

• Acid pKa: 10.686059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2327123
• LogD (pH = 7.4): 2.2325015
• Log P: 2.232715
• Molar Refractivity: 98.6561 cm^3
• Polarizability: 37.50949 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds