1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 635534
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CN(Cc2nc(c[nH]2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc[nH]1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-11-7-17-14(18-11)10-19-5-6-20(9-12(21)8-19)15(22)13-3-2-4-16-13/h2-4,7,12,16,21H,5-6,8-10H2,1H3,(H,17,18)
• InChIKey: PGNGRTGGRCIERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515351
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4982318
• LogD (pH = 7.4): -0.7294549
• Log P: -0.70155215
• Molar Refractivity: 83.0646 cm^3
• Polarizability: 31.539927 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.73
• LOG S: -1.25
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3