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

• ChemBase ID: 191555
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: c12c(n(c(n1)N1CCC(C(=O)N)CC1)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C17H26N6O3/c1-10(2)4-9-23-12-14(21(3)17(26)20-15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h10-11H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26)
• InChIKey: OPXCAILIIYCBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247465
• PubChem CID: 646761

CALCULATED PROPERTIES

• Acid pKa: 9.487224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9000135
• LogD (pH = 7.4): 0.8965606
• Log P: 0.9000583
• Molar Refractivity: 97.4627 cm^3
• Polarizability: 36.037365 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds