2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 835578
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1(N3CCN(CC3)C)CCCC1)cc2)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15-22-17-6-5-16(13-18(17)23-15)19(26)21-14-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: WKSSZVNZEKUBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2132225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4259306
• LogD (pH = 7.4): 0.60548925
• Log P: 1.6011198
• Molar Refractivity: 103.7563 cm^3
• Polarizability: 41.104553 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.33
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4