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

• ChemBase ID: 606068
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC(=O)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CNC(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-12(21-17(25)11-19-14(3)24)16-10-20-18(22-13(16)2)23(4)15-8-6-5-7-9-15/h10,12,15H,5-9,11H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: QYODUYRADCUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-acetamidoacetamide
• IUPAC Traditional name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.014411
• LogD (pH = 7.4): 1.0229988
• Log P: 1.0231129
• Molar Refractivity: 97.8421 cm^3
• Polarizability: 37.08578 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.71
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6