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

• ChemBase ID: 282632
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: n1c(c2c(nc1N)CCNC2)N
• Canonical SMILES: Nc1nc2CCNCc2c(n1)N
• InChI: InChI=1S/C7H11N5/c8-6-4-3-10-2-1-5(4)11-7(9)12-6/h10H,1-3H2,(H4,8,9,11,12)
• InChIKey: IATHNVFSNNUOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040771
• PubChem SID: 180668163
• PubChem CID: 11084233

CALCULATED PROPERTIES

• Acid pKa: 16.966625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8718657
• LogD (pH = 7.4): -1.6817348
• Log P: -0.70681214
• Molar Refractivity: 48.3624 cm^3
• Polarizability: 17.06971 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.883

Product Information

• Purity: 95%