N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide

• ChemBase ID: 736850
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(nc(cc(n1)C)C)CN1CC(=CCC1)CN(C(=O)C)C
• Canonical SMILES: CC(=O)N(CC1=CCCN(C1)Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H24N4O/c1-12-8-13(2)18-16(17-12)11-20-7-5-6-15(10-20)9-19(4)14(3)21/h6,8H,5,7,9-11H2,1-4H3
• InChIKey: KJUPWBXWYXXSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide
• IUPAC Traditional name: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylacetamide
• Synonyms: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09775842
• LogD (pH = 7.4): 0.45482057
• Log P: 0.46929422
• Molar Refractivity: 85.118 cm^3
• Polarizability: 32.243233 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.08
• LOG S: -2.55
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4