7-benzyl-4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase ID: 287629
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: Nc1nc(Cl)c2c(CN(Cc3ccccc3)CC2)n1
• Canonical SMILES: Nc1nc2CN(CCc2c(n1)Cl)Cc1ccccc1
• InChI: InChI=1S/C14H15ClN4/c15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13/h1-5H,6-9H2,(H2,16,17,18)
• InChIKey: SARXNIGUYDNRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 7-benzyl-4-chloro-5H,6H,8H-pyrido[3,4-d]pyrimidin-2-amine
• Synonyms: 7-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

Database IDs

• CAS Number: 859825-79-9
• PubChem SID: 180673160
• PubChem CID: 20819950

CALCULATED PROPERTIES

• Acid pKa: 16.733313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7425225
• LogD (pH = 7.4): 2.270636
• Log P: 2.5110476
• Molar Refractivity: 79.1775 cm^3
• Polarizability: 29.287415 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%