2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

• ChemBase ID: 330197
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1c(c(cnc1OC(CN(CC(=O)N(C)C)C)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-8-9-10-15(12-23(7)13-16(24)21(3)4)25-18-19-11-14(2)17(20-18)22(5)6/h8,11,15H,1,9-10,12-13H2,2-7H3
• InChIKey: UPODMYLXRFKFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• Synonyms: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-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): 0.6812747
• LogD (pH = 7.4): 2.2100165
• Log P: 2.4480572
• Molar Refractivity: 102.823 cm^3
• Polarizability: 38.56011 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: 2.85
• LOG S: -4.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10