3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine

• ChemBase ID: 197891
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(NC(=N)NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N6/c1-11-9-12(2)22-17(21-11)23-16(18)19-8-7-13-10-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H3,18,19,21,22,23)
• InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine
• IUPAC Traditional name: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine

Database IDs

• PubChem SID: 164253801
• PubChem CID: 2947810

CALCULATED PROPERTIES

• Acid pKa: 17.162128
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.08560908
• LogD (pH = 7.4): 1.4073572
• Log P: 2.3547606
• Molar Refractivity: 103.2138 cm^3
• Polarizability: 35.320137 Å^3
• Polar Surface Area: 89.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds