N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 417846
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-10-20-15(11-19-13)12-21-18(25)22-16-7-5-4-6-14(16)8-9-17(24)23(2)3/h4-7,10-11H,8-9,12H2,1-3H3,(H2,21,22,25)
• InChIKey: FVAKNHXGWFALSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N,N-dimethyl-3-{2-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32576835
• LogD (pH = 7.4): 0.32578275
• Log P: 0.32578352
• Molar Refractivity: 96.3867 cm^3
• Polarizability: 36.331093 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.09
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6