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

• ChemBase ID: 254187
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c12c(nc(nc2)N)CCN(C1)Cc1ccccc1
• Canonical SMILES: Nc1ncc2c(n1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H16N4/c15-14-16-8-12-10-18(7-6-13(12)17-14)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H2,15,16,17)
• InChIKey: ORTCKHSUDJFKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10511534
• PubChem SID: 164310097
• PubChem CID: 17511957

CALCULATED PROPERTIES

• Log P: 1.6351774
• Molar Refractivity: 73.2558 cm^3
• Polarizability: 27.35785 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.713472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64121985
• LogD (pH = 7.4): 1.0899304

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%