1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 535461
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c1(nc(c(cn1)C(NC1CCN(C(=O)C)CC1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C21H35N5O/c1-15(23-18-10-12-26(13-11-18)17(3)27)20-14-22-21(24-16(20)2)25(4)19-8-6-5-7-9-19/h14-15,18-19,23H,5-13H2,1-4H3
• InChIKey: SLZMLWISJHKMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 5-{1-[(1-acetyl-4-piperidinyl)amino]ethyl}-N-cyclohexyl-N,4-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1382785
• LogD (pH = 7.4): 0.11890406
• Log P: 1.9958303
• Molar Refractivity: 110.0917 cm^3
• Polarizability: 42.179718 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.65
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5