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

• ChemBase ID: 437498
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(CN(Cc2nc([nH]c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccn1C1CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-19-9-14(20-13)10-21-7-8-22(12-16(24)11-21)18(25)17-3-2-6-23(17)15-4-5-15/h2-3,6,9,15-16,24H,4-5,7-8,10-12H2,1H3,(H,19,20)
• InChIKey: OAUMVCMPTMEDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3927319
• LogD (pH = 7.4): -0.13157496
• Log P: -0.012311568
• Molar Refractivity: 95.1725 cm^3
• Polarizability: 36.24474 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.41
• LOG S: -0.96
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 4