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

• ChemBase ID: 514266
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-4-5-10-20-18(24)15-8-6-7-9-16(15)19(25)21-12-17-22-13(2)11-14(3)23-17/h11,15-16H,4-10,12H2,1-3H3,(H,20,24)(H,21,25)/t15-,16+/m1/s1
• InChIKey: FCTMNMDQHYOSJR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8692391
• LogD (pH = 7.4): 1.8695375
• Log P: 1.8695418
• Molar Refractivity: 97.3678 cm^3
• Polarizability: 37.700176 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.01
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7