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

• ChemBase ID: 770828
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(nc(cc(n1)C)C)CN1CC(=CCC1)CNC(=O)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N4OS/c1-13-9-14(2)21-17(20-13)12-22-7-3-5-15(11-22)10-19-18(23)16-6-4-8-24-16/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,19,23)
• InChIKey: UAONKYGUPMUTJJ-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)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4053727
• LogD (pH = 7.4): 1.8639245
• Log P: 1.8744344
• Molar Refractivity: 97.7817 cm^3
• Polarizability: 36.61092 Å^3
• Polar Surface Area: 58.12 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: 1.42
• LOG S: -2.91
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5