2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase ID: 791573
• Molecular Formular: C22H21N5O4
• Molecular Mass: 419.43324
• Monoisotopic Mass: 419.15935418
• SMILES: C1(=O)N(c2c(C(=O)NCc3cn(nc3)c3c(OC)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C22H21N5O4/c1-31-19-9-5-4-8-18(19)27-14-15(13-24-27)12-23-21(29)16-6-2-3-7-17(16)26-11-10-20(28)25-22(26)30/h2-9,13-14H,10-12H2,1H3,(H,23,29)(H,25,28,30)
• InChIKey: MHNOLUDBHREQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3953327
• LogD (pH = 7.4): 1.395282
• Log P: 1.3953635
• Molar Refractivity: 113.8324 cm^3
• Polarizability: 43.259434 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.97
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6