N,N-dimethyl-2-[2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 431008
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)18(25)14-15-8-5-6-9-16(15)21-19(26)24(4)12-7-10-17-20-11-13-23(17)3/h5-6,8-9,11,13H,7,10,12,14H2,1-4H3,(H,21,26)
• InChIKey: PELVUGLYUOHJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[2-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N,N-dimethyl-2-{2-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29787847
• LogD (pH = 7.4): 0.99288803
• Log P: 1.0314401
• Molar Refractivity: 103.5598 cm^3
• Polarizability: 38.61399 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.09
• LOG S: -3.04
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7