2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 866041
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O/c1-14-4-5-17(15(2)10-14)19(24)21-11-16-6-8-23(12-16)13-18-20-7-9-22(18)3/h4-5,7,9-10,16H,6,8,11-13H2,1-3H3,(H,21,24)
• InChIKey: RHPOQBWSMYTXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3260392
• LogD (pH = 7.4): 1.788545
• Log P: 2.0616455
• Molar Refractivity: 97.4759 cm^3
• Polarizability: 36.70377 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5