N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 403599
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H21N5O/c1-14-17(19(25)22-9-7-16-12-21-13-24-16)5-2-6-18(14)23-11-15-4-3-8-20-10-15/h2-6,8,10,12-13,23H,7,9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YXYLZGDQOVKBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0999565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60165995
• LogD (pH = 7.4): 1.4119853
• Log P: 1.4650501
• Molar Refractivity: 99.4684 cm^3
• Polarizability: 36.68819 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.51
• LOG S: -0.78
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7