N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(dimethylamino)acetamide

• ChemBase ID: 678800
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(nc(c(cn1)C(NC(=O)CN(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN(CC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C)C
• InChI: InChI=1S/C18H31N5O/c1-13(20-17(24)12-22(3)4)16-11-19-18(21-14(16)2)23(5)15-9-7-6-8-10-15/h11,13,15H,6-10,12H2,1-5H3,(H,20,24)
• InChIKey: MKFAFKNXUGMJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(dimethylamino)acetamide
• Synonyms: N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.018948855
• LogD (pH = 7.4): 1.6652391
• Log P: 2.0198946
• Molar Refractivity: 98.4676 cm^3
• Polarizability: 37.38362 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.32
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5