N-(4-{[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)amino]methyl}phenyl)acetamide

• ChemBase ID: 381389
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2ccc(NC(=O)C)cc2)cccn1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-17(27)25-20-12-10-18(11-13-20)15-23-16-19-7-6-14-24-22(19)26(2)21-8-4-3-5-9-21/h6-7,10-14,21,23H,3-5,8-9,15-16H2,1-2H3,(H,25,27)
• InChIKey: FEMZECPIOZUZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)amino]methyl}phenyl)acetamide
• Synonyms: N-(4-{[({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0365859
• LogD (pH = 7.4): 2.7866704
• Log P: 3.7778776
• Molar Refractivity: 112.381 cm^3
• Polarizability: 42.419643 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7