4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 665483
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1(c(CN2CC(CN(C(=O)N(C)C)CC2)O)cnc1)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N(C)C)Cc1cncn1C1CC1
• InChI: InChI=1S/C15H25N5O2/c1-17(2)15(22)19-6-5-18(9-14(21)10-19)8-13-7-16-11-20(13)12-3-4-12/h7,11-12,14,21H,3-6,8-10H2,1-2H3
• InChIKey: KSPUZAQGWHSVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-[(3-cyclopropylimidazol-4-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• Synonyms: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.133075
• LogD (pH = 7.4): -1.1334301
• Log P: -1.0371002
• Molar Refractivity: 84.2948 cm^3
• Polarizability: 32.22161 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.03
• LOG S: -1.87
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 3