7-(ethanesulfonyl)-2-(piperidin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ol hydrochloride

• ChemBase ID: 38290
• Molecular Formular: C14H23ClN4O3S
• Molecular Mass: 362.87542
• Monoisotopic Mass: 362.1179393
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C2NCCCC2)O)CC1)CC.Cl
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc(nc2O)C1CCCCN1.Cl
• InChI: InChI=1S/C14H22N4O3S.ClH/c1-2-22(20,21)18-8-6-10-12(9-18)16-13(17-14(10)19)11-5-3-4-7-15-11;/h11,15H,2-9H2,1H3,(H,16,17,19);1H
• InChIKey: DDJKPLZRVCQOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(ethanesulfonyl)-2-(piperidin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 7-(ethanesulfonyl)-2-(piperidin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-ol hydrochloride
• Synonyms: 7-Ethanesulfonyl-2-piperidin-2-yl-5,6,7,8-tetra-hydro-pyrido[3,4-d]pyrimidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD12028556
• PubChem SID: 161001597
• PubChem CID: 46737184

CALCULATED PROPERTIES

• Acid pKa: 12.097957
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.57837576
• LogD (pH = 7.4): 0.75033057
• Log P: 0.8826756
• Molar Refractivity: 83.7374 cm^3
• Polarizability: 32.993107 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false