2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-4-carboxamide

• ChemBase ID: 53241
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: C1CNCc2c1nc(nc2C(=O)N)N
• Canonical SMILES: Nc1nc2CCNCc2c(n1)C(=O)N
• InChI: InChI=1S/C8H11N5O/c9-7(14)6-4-3-11-2-1-5(4)12-8(10)13-6/h11H,1-3H2,(H2,9,14)(H2,10,12,13)
• InChIKey: YPNGJXZBJVKMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-4-carboxamide
• Synonyms: 2-Amino-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxamide

Database IDs

• MDL Number: MFCD14708252
• PubChem SID: 162058004
• PubChem CID: 46835764

CALCULATED PROPERTIES

• Acid pKa: 13.583591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.873495
• LogD (pH = 7.4): -2.1509118
• Log P: -1.2358531
• Molar Refractivity: 52.0549 cm^3
• Polarizability: 18.82074 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%