1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 625548
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(C(=O)c2ncc[nH]2)CC(C(=O)O)CN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ncc[nH]1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O3/c22-15(14-18-4-5-19-14)21-7-6-20(10-13(11-21)16(23)24)9-12-2-1-3-17-8-12/h1-5,8,13H,6-7,9-11H2,(H,18,19)(H,23,24)
• InChIKey: BBBQHAYDEHQBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-imidazol-2-ylcarbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9878845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.156949
• LogD (pH = 7.4): -3.3653874
• Log P: -3.161769
• Molar Refractivity: 86.7085 cm^3
• Polarizability: 32.942883 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.25
• LOG S: -0.54
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4