(1R,2S)-N1-butyl-N2-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 544204
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-4-5-11-21-19(25)16-8-6-7-9-17(16)20(26)22-12-10-18-23-14(2)13-15(3)24-18/h13,16-17H,4-12H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+/m1/s1
• InChIKey: NWFGBGQKRMPJCH-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0595603
• LogD (pH = 7.4): 2.0603125
• Log P: 2.060322
• Molar Refractivity: 102.0672 cm^3
• Polarizability: 39.54005 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8