6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrazin-2-amine

• ChemBase ID: 468002
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(C2CN(c3nc(N(C)C)cnc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C18H28N6/c1-4-5-9-23-11-8-20-18(23)15-7-6-10-24(14-15)17-13-19-12-16(21-17)22(2)3/h8,11-13,15H,4-7,9-10,14H2,1-3H3
• InChIKey: CLOYJVCBKTVLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrazin-2-amine
• IUPAC Traditional name: 6-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrazin-2-amine
• Synonyms: 6-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-2-pyrazinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.49

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9892712
• LogD (pH = 7.4): 2.8086581
• Log P: 2.9206831
• Molar Refractivity: 99.0364 cm^3
• Polarizability: 36.591217 Å^3
• Polar Surface Area: 50.08 Å^2