N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 638809
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-12(2)11-25-15-6-4-14(5-7-15)17(24)19-8-9-20-18-21-13(3)10-16(23)22-18/h4-7,10H,1,8-9,11H2,2-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: KKVSECJEGOLOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3576925
• LogD (pH = 7.4): 1.3791991
• Log P: 1.3871963
• Molar Refractivity: 96.7142 cm^3
• Polarizability: 35.969482 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -3.53
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8