2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase ID: 730175
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-17-16-20(8-9-22-17)24-10-3-11-25(13-12-24)21(27)18-4-6-19(7-5-18)23(2)14-15-26/h4-9,16,26H,3,10-15H2,1-2H3
• InChIKey: RZUZXAYBAIKQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethanol
• Synonyms: 2-[methyl(4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.046952743
• LogD (pH = 7.4): 0.1480872
• Log P: 1.4010774
• Molar Refractivity: 109.4993 cm^3
• Polarizability: 40.517384 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.93
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5