1-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperidine

• ChemBase ID: 280161
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1(nc2c(cn1)CNCC2)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc2c(n1)CCNC2
• InChI: InChI=1S/C12H18N4/c1-2-6-16(7-3-1)12-14-9-10-8-13-5-4-11(10)15-12/h9,13H,1-8H2
• InChIKey: PTAKQILBTVWZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperidine
• IUPAC Traditional name: 1-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperidine
• Synonyms: 2-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Database IDs

• MDL Number: MFCD09040788
• PubChem SID: 180665692
• PubChem CID: 16228825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.544216
• LogD (pH = 7.4): 0.10103659
• Log P: 1.3149922
• Molar Refractivity: 65.2187 cm^3
• Polarizability: 24.394884 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%