N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase ID: 515592
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(nc1)Cl)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H19ClN4O2/c1-11-8-12(2)21(16(23)19-11)7-6-15(22)20(3)10-13-4-5-14(17)18-9-13/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: OCBOJFPIKYBLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72183657
• LogD (pH = 7.4): 0.72184545
• Log P: 0.72184557
• Molar Refractivity: 90.9925 cm^3
• Polarizability: 33.829063 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -2.85
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5