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

• ChemBase ID: 571017
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H26N4O/c1-11-16-8-13(18-11)10-19-6-5-12(9-19)7-17-14(20)15(2,3)4/h8,12H,5-7,9-10H2,1-4H3,(H,16,18)(H,17,20)
• InChIKey: UEAMPBXEDJDFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2230468
• LogD (pH = 7.4): 0.36152014
• Log P: 0.8878588
• Molar Refractivity: 80.1202 cm^3
• Polarizability: 31.166265 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -2.07
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5