N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methoxypropanamide

• ChemBase ID: 847064
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(nc(c(cn1)C(NC(=O)CCOC)C)C)N(C1CCCCC1)C
• Canonical SMILES: COCCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(20-17(23)10-11-24-4)16-12-19-18(21-14(16)2)22(3)15-8-6-5-7-9-15/h12-13,15H,5-11H2,1-4H3,(H,20,23)
• InChIKey: FMMOHFYYNIUNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methoxypropanamide
• IUPAC Traditional name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methoxypropanamide
• Synonyms: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1825855
• LogD (pH = 7.4): 2.1911767
• Log P: 2.1912873
• Molar Refractivity: 96.1914 cm^3
• Polarizability: 36.556145 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.35
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6