(5S)-5-({[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 360624
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(ccn1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nccn1C)Cc1ccncc1
• InChI: InChI=1S/C16H21N5O/c1-20-9-8-18-15(20)12-21(10-13-4-6-17-7-5-13)11-14-2-3-16(22)19-14/h4-9,14H,2-3,10-12H2,1H3,(H,19,22)/t14-/m0/s1
• InChIKey: AIECIJKIOGUWCU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-({[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-({[(1-methylimidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• Synonyms: (5S)-5-{[[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9182122
• LogD (pH = 7.4): -0.12922671
• Log P: -0.0915514
• Molar Refractivity: 84.194 cm^3
• Polarizability: 32.491745 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.59
• LOG S: -0.89
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6