N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine

• ChemBase ID: 583658
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N2CCOCC2)cnc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-3-17-14(2)16-10-15(4-5-18(16)24-17)11-23-20-13-22-12-19(25-20)21(27)26-6-8-28-9-7-26/h4-5,10,12-13,24H,3,6-9,11H2,1-2H3,(H,23,25)
• InChIKey: AHWSYOMRFXEUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholine-4-carbonyl)pyrazin-2-amine
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(morpholin-4-ylcarbonyl)pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.691605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.129219
• LogD (pH = 7.4): 2.129219
• Log P: 2.129219
• Molar Refractivity: 110.2398 cm^3
• Polarizability: 41.84393 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5