3-[3-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 341759
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C21H26N4O/c1-2-18-20-8-5-10-23(20)12-13-25(18)15-16-14-24(11-9-21(22)26)19-7-4-3-6-17(16)19/h3-8,10,14,18H,2,9,11-13,15H2,1H3,(H2,22,26)
• InChIKey: FPANTNWYHNSDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)indol-1-yl]propanamide
• Synonyms: 3-{3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-1H-indol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.432106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.479374
• LogD (pH = 7.4): 2.7493246
• Log P: 2.860741
• Molar Refractivity: 104.3095 cm^3
• Polarizability: 41.36034 Å^3
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.56
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 6