1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 653438
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C(=O)(N1CCC(C(=O)NCc2nc(cc(n2)C)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-11-9-12(2)20-15(19-11)10-18-16(22)13-5-7-21(8-6-13)17(23)14-3-4-14/h9,13-14H,3-8,10H2,1-2H3,(H,18,22)
• InChIKey: FZPGCXKLRUSUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37618855
• LogD (pH = 7.4): 0.37648693
• Log P: 0.37649143
• Molar Refractivity: 86.7299 cm^3
• Polarizability: 33.303955 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.166078

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.91
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4