1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 368881
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: N1(c2ncc(C(=O)N)cc2)CC(C(=O)O)CN(CCC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CCN1CCN(CC(C1)C(=O)O)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C16H23N5O4/c1-18-14(22)4-5-20-6-7-21(10-12(9-20)16(24)25)13-3-2-11(8-19-13)15(17)23/h2-3,8,12H,4-7,9-10H2,1H3,(H2,17,23)(H,18,22)(H,24,25)
• InChIKey: SYATULLUPLJWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[5-(aminocarbonyl)pyridin-2-yl]-4-[3-(methylamino)-3-oxopropyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.929509
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.782942
• LogD (pH = 7.4): -3.7836165
• Log P: -3.7778687
• Molar Refractivity: 92.1155 cm^3
• Polarizability: 34.443146 Å^3
• Polar Surface Area: 128.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.14
• LOG S: -2.08
• Polar Surface Area: 128.86 Å^2
• Rotatable Bonds: 6