4-{[(dimethylamino)methyl]amino}-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase ID: 61036
• Molecular Formular: C10H13N7
• Molecular Mass: 231.25712
• Monoisotopic Mass: 231.12324345
• SMILES: n12c(c(nnc1cc(n2)C)C#N)NCN(C)C
• Canonical SMILES: N#Cc1nnc2n(c1NCN(C)C)nc(c2)C
• InChI: InChI=1S/C10H13N7/c1-7-4-9-14-13-8(5-11)10(17(9)15-7)12-6-16(2)3/h4,12H,6H2,1-3H3
• InChIKey: NNLDHFIVOFYKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(dimethylamino)methyl]amino}-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC Traditional name: 4-{[(dimethylamino)methyl]amino}-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• Synonyms: 4-{[(Dimethylamino)methyl]amino}-7-methylpyrazolo-[5,1-c][1,2,4]triazine-3-carbonitrile

Database IDs

• MDL Number: MFCD19103597
• PubChem SID: 162026777
• PubChem CID: 56760872

CALCULATED PROPERTIES

• Acid pKa: 16.002932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60463834
• LogD (pH = 7.4): -0.2691671
• Log P: -0.26266605
• Molar Refractivity: 75.8537 cm^3
• Polarizability: 23.33528 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false