N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine

• ChemBase ID: 862193
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nccnc1)C
• Canonical SMILES: Cc1cc(CNc2nccnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H18N4/c1-10-6-13(8-19-15-9-17-4-5-18-15)16-14(7-10)11(2)12(3)20-16/h4-7,9,20H,8H2,1-3H3,(H,18,19)
• InChIKey: SMVYHVDNYMTWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• IUPAC Traditional name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• Synonyms: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.119192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.654638
• LogD (pH = 7.4): 2.6547742
• Log P: 2.6547759
• Molar Refractivity: 83.1827 cm^3
• Polarizability: 31.63819 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.43
• LOG S: -3.22
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3