3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)urea

• ChemBase ID: 687996
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)Nc2c(OC)cccc2)cccn1
• Canonical SMILES: COc1ccccc1NC(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N5O3/c1-15(26)24-10-12-25(13-11-24)19-16(6-5-9-21-19)14-22-20(27)23-17-7-3-4-8-18(17)28-2/h3-9H,10-14H2,1-2H3,(H2,22,23,27)
• InChIKey: CAMWEMSGGBXIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5471485
• LogD (pH = 7.4): 1.2037178
• Log P: 1.2267314
• Molar Refractivity: 108.4767 cm^3
• Polarizability: 40.24415 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -3.52
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4