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

• ChemBase ID: 387689
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: N1(C(c2n(ccc2)CC1)CC)Cc1c(nccc1)N
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cccnc1N
• InChI: InChI=1S/C15H20N4/c1-2-13-14-6-4-8-18(14)9-10-19(13)11-12-5-3-7-17-15(12)16/h3-8,13H,2,9-11H2,1H3,(H2,16,17)
• InChIKey: PJSPGRKSRYZZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37117705
• LogD (pH = 7.4): 1.9327458
• Log P: 2.1781087
• Molar Refractivity: 78.5771 cm^3
• Polarizability: 29.640213 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -2.33
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3