N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5,6-trimethyl-1H-imidazo[4,5-b]pyrazin-2-amine

• ChemBase ID: 189126
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(n(c2c1nc(c(n2)C)C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNc1nc2c(n1C)nc(c(n2)C)C
• InChI: InChI=1S/C18H23N5O2/c1-11-12(2)21-17-16(20-11)22-18(23(17)3)19-9-8-13-6-7-14(24-4)15(10-13)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,22)
• InChIKey: HVYNUXBKWKUETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5,6-trimethyl-1H-imidazo[4,5-b]pyrazin-2-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5,6-trimethylimidazo[4,5-b]pyrazin-2-amine

Database IDs

• PubChem SID: 164245036
• PubChem CID: 848468

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8578333
• LogD (pH = 7.4): 1.8578618
• Log P: 1.8578621
• Molar Refractivity: 98.2209 cm^3
• Polarizability: 36.203068 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds