N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 578269
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)N(CCN(C1CCCC1)C)C)cc2)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-19-16-9-8-14(12-17(16)20-13)18(23)22(3)11-10-21(2)15-6-4-5-7-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: CJOICOYIJBEJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.57973
• LogD (pH = 7.4): 0.07420818
• Log P: 2.0539076
• Molar Refractivity: 92.7133 cm^3
• Polarizability: 36.62558 Å^3
• Polar Surface Area: 52.23 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: 1.44
• LOG S: -2.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5