1-(4-methyl-1H-imidazole-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 834364
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H18N6O/c1-11-10-17-12(18-11)13(21)19-6-3-7-20(9-8-19)14-15-4-2-5-16-14/h2,4-5,10H,3,6-9H2,1H3,(H,17,18)
• InChIKey: BHHHRAOAZCXVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazole-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methyl-1H-imidazole-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21117122
• LogD (pH = 7.4): 0.21504791
• Log P: 0.21515846
• Molar Refractivity: 79.9776 cm^3
• Polarizability: 29.213785 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -3.4
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2