2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide

• ChemBase ID: 412597
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCNc1c(cncc1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C21H27N5O/c1-4-18(26-19-9-7-6-8-17(19)25-20(26)5-2)21(27)24-13-12-23-16-10-11-22-14-15(16)3/h6-11,14,18H,4-5,12-13H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WBGJLJFVCJUPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}butanamide
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.338289
• LogD (pH = 7.4): 1.91618
• Log P: 2.863032
• Molar Refractivity: 107.9213 cm^3
• Polarizability: 42.11425 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.94
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8