1-[4-(methylamino)-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one dihydrochloride

• ChemBase ID: 38293
• Molecular Formular: C15H25Cl2N5O
• Molecular Mass: 362.2979
• Monoisotopic Mass: 361.14361581
• SMILES: c12c(nc(nc1CCN(C2)C(=O)C)C1CNCCC1)NC.Cl.Cl
• Canonical SMILES: CNc1nc(nc2c1CN(CC2)C(=O)C)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C15H23N5O.2ClH/c1-10(21)20-7-5-13-12(9-20)15(16-2)19-14(18-13)11-4-3-6-17-8-11;;/h11,17H,3-9H2,1-2H3,(H,16,18,19);2*1H
• InChIKey: LDBVMZJGBZAXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-[4-(methylamino)-2-(piperidin-3-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone dihydrochloride
• Synonyms: 1-(4-Methylamino-2-piperidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-ethanone diHCl

Database IDs

• MDL Number: MFCD12028559
• PubChem SID: 161001600
• PubChem CID: 46737188

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.029794
• LogD (pH = 7.4): -1.8237662
• Log P: 0.2524161
• Molar Refractivity: 83.6773 cm^3
• Polarizability: 31.13373 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false