N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline

• ChemBase ID: 577744
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H26N4O/c1-16-15-21-9-8-19(16)23-10-5-11-24(13-12-23)20(25)17-6-4-7-18(14-17)22(2)3/h4,6-9,14-15H,5,10-13H2,1-3H3
• InChIKey: HKPHPKKCJYZMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline
• IUPAC Traditional name: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline
• Synonyms: N,N-dimethyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4814705
• LogD (pH = 7.4): 1.5488708
• Log P: 2.4732306
• Molar Refractivity: 103.6567 cm^3
• Polarizability: 38.057323 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.77
• LOG S: -3.18
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3