2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase ID: 5971
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n1cc(c2n1c(nc(n2)NCC1CCCCC1)Nc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(NCC1CCCCC1)nc2Nc1ccccc1
• InChI: InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
• InChIKey: NCVMTHVSAJMOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC Traditional name: 2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• Synonyms: 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Database IDs

• PubChem SID: 160969396; 99444824
• PubChem CID: 24779675

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2125
• LogD (pH = 7.4): 4.212571
• Log P: 4.2125726
• Molar Refractivity: 112.5136 cm^3
• Polarizability: 37.36938 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -4.16
• Solubility (Water): 2.40e-02 g/l

DETAILS

DrugBank - DB08353

Drug information: experimental