2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

• ChemBase ID: 435080
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1c(N(C)C)cncc1OC(CN(CC(=O)N(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-7-8-9-14(12-22(6)13-17(23)21(4)5)24-16-11-18-10-15(19-16)20(2)3/h7,10-11,14H,1,8-9,12-13H2,2-6H3
• InChIKey: OLYFTILSKZXSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• Synonyms: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.45786572
• LogD (pH = 7.4): 1.08557
• Log P: 1.3384727
• Molar Refractivity: 97.1712 cm^3
• Polarizability: 36.794746 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.03
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10