N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 865455
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C18H22N6O3/c25-16-5-4-15(21-18(27)22-16)17(26)24(12-14-3-1-6-19-11-14)9-2-8-23-10-7-20-13-23/h1,3,6-7,10-11,13,15H,2,4-5,8-9,12H2,(H2,21,22,25,27)
• InChIKey: LBZSHUVVFCCOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.446333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7256206
• LogD (pH = 7.4): -1.1902267
• Log P: -1.1205101
• Molar Refractivity: 97.2076 cm^3
• Polarizability: 37.2158 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -0.96
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7