3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 529084
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-12-10-13(2)21(17(23)19-12)9-7-16(22)20-15(11-24-3)14-6-4-5-8-18-14/h4-6,8,10,15H,7,9,11H2,1-3H3,(H,20,22)
• InChIKey: NISWRDUJPIZCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09212763
• LogD (pH = 7.4): -0.07976197
• Log P: -0.07959971
• Molar Refractivity: 90.4963 cm^3
• Polarizability: 34.41722 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -1.43
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7