N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 226101
• Molecular Formular: C27H30N6O4
• Molecular Mass: 502.5649
• Monoisotopic Mass: 502.23285347
• SMILES: c1(/N=C(/NC(=O)c2cc(c(c(c2)OC)OC)OC)\NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N/C(=N/c1nc(C)cc(n1)C)/NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N6O4/c1-16-12-17(2)31-27(30-16)33-26(28-11-10-18-15-29-21-9-7-6-8-20(18)21)32-25(34)19-13-22(35-3)24(37-5)23(14-19)36-4/h6-9,12-15,29H,10-11H2,1-5H3,(H2,28,30,31,32,33,34)
• InChIKey: ZSIRMWIMSLKOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164282011
• PubChem CID: 1853651

CALCULATED PROPERTIES

• Acid pKa: 12.203992
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.531134
• LogD (pH = 7.4): 3.5323603
• Log P: 3.532382
• Molar Refractivity: 142.6583 cm^3
• Polarizability: 54.145485 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds