N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 768175
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)nc[nH]2)C1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-26(17-7-3-2-4-8-17)20-16(6-5-11-22-20)13-23-21(27)15-9-10-18-19(12-15)25-14-24-18/h5-6,9-12,14,17H,2-4,7-8,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: BIWCPVPFRNXFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5468538
• LogD (pH = 7.4): 3.3165445
• Log P: 3.342393
• Molar Refractivity: 107.1556 cm^3
• Polarizability: 41.3212 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -4.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5