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

• ChemBase ID: 280154
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(nc2c(o1)cccc2)Nc1nc2c(cn1)CNCC2
• Canonical SMILES: C1NCc2c(C1)nc(nc2)Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C14H13N5O/c1-2-4-12-11(3-1)18-14(20-12)19-13-16-8-9-7-15-6-5-10(9)17-13/h1-4,8,15H,5-7H2,(H,16,17,18,19)
• InChIKey: BVNTTXZYHYFNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040780
• PubChem SID: 180665685
• PubChem CID: 16228817

CALCULATED PROPERTIES

• Acid pKa: 3.9996343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.061347473
• LogD (pH = 7.4): 0.08248829
• Log P: 0.07047663
• Molar Refractivity: 73.2727 cm^3
• Polarizability: 29.001043 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%