2-(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

• ChemBase ID: 271685
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: n1c(ncc2c1CNCC2)C(C)C
• Canonical SMILES: CC(c1ncc2c(n1)CNCC2)C
• InChI: InChI=1S/C10H15N3/c1-7(2)10-12-5-8-3-4-11-6-9(8)13-10/h5,7,11H,3-4,6H2,1-2H3
• InChIKey: RIROIUAESHCJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• IUPAC Traditional name: 2-isopropyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• Synonyms: 2-(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD20501899
• PubChem SID: 164327595
• PubChem CID: 54592648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.876351
• LogD (pH = 7.4): 0.85807836
• Log P: 1.4553771
• Molar Refractivity: 52.5835 cm^3
• Polarizability: 20.226938 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.568

Product Information

• Purity: 95%