1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidine-4-carboxamide

• ChemBase ID: 192459
• Molecular Formular: C16H24N6O4
• Molecular Mass: 364.39956
• Monoisotopic Mass: 364.18590328
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N1CCC(C(=O)N)CC1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H24N6O4/c1-19-13-11(14(24)20(2)16(19)25)22(8-9-26-3)15(18-13)21-6-4-10(5-7-21)12(17)23/h10H,4-9H2,1-3H3,(H2,17,23)
• InChIKey: SJGNMVGRUVKXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164248369
• PubChem CID: 3151072

CALCULATED PROPERTIES

• Acid pKa: 15.539381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5341598
• LogD (pH = 7.4): -0.5341592
• Log P: -0.5341592
• Molar Refractivity: 94.9807 cm^3
• Polarizability: 34.955765 Å^3
• Polar Surface Area: 114.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds