dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase ID: 742613
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(OC(CN(C)C)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N1CCN(CC1)C)CN(C)C
• InChI: InChI=1S/C18H29N5O2/c1-5-6-7-15(14-21(2)3)25-17-13-19-12-16(20-17)18(24)23-10-8-22(4)9-11-23/h5,12-13,15H,1,6-11,14H2,2-4H3
• InChIKey: GTSWKVBQXOTUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC Traditional name: dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine
• Synonyms: N,N-dimethyl-2-({6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}oxy)hex-5-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1567025
• LogD (pH = 7.4): -0.40862864
• Log P: 1.0485408
• Molar Refractivity: 99.2788 cm^3
• Polarizability: 38.084805 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -3.36
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8