dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 857747
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2nccnc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)9-3-10-23-13-8-20-17(23)15-4-11-22(12-5-15)16-14-18-6-7-19-16/h6-8,13-15H,3-5,9-12H2,1-2H3
• InChIKey: XNUHSXMHBRFGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(2-pyrazinyl)-4-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.553951
• LogD (pH = 7.4): -1.5613514
• Log P: 0.8169796
• Molar Refractivity: 93.4592 cm^3
• Polarizability: 35.13697 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -1.15
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6