6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine

• ChemBase ID: 6022
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c1(nc2c(c(n1)N)nc(cn2)CN1c2ccccc2C=Cc2ccccc12)N
• Canonical SMILES: Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
• InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine
• IUPAC Traditional name: 6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine
• Synonyms: [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE

Database IDs

• PubChem SID: 99444877; 160969447
• PubChem CID: 446744

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865528
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1507506
• LogD (pH = 7.4): 3.152089
• Log P: 3.1521063
• Molar Refractivity: 112.2179 cm^3
• Polarizability: 40.903717 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.17
• LOG S: -3.8
• Solubility (Water): 5.79e-02 g/l

DETAILS

DrugBank - DB08406

Drug information: experimental