N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 545584
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(11-15-12-20-9-10-21-15)22-18(25)23-16-6-4-3-5-14(16)7-8-17(24)19-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,19,24)(H2,22,23,25)
• InChIKey: BNZYRNADZXEDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-methyl-3-[2-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.265531
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6243207
• LogD (pH = 7.4): 0.62432444
• Log P: 0.62432504
• Molar Refractivity: 96.0167 cm^3
• Polarizability: 36.407402 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -3.01
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7