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

• ChemBase ID: 698708
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2[nH]ccc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc[nH]1)C1CCCCC1
• InChI: InChI=1S/C18H24N4O/c1-22(15-8-3-2-4-9-15)17-14(7-5-12-20-17)13-21-18(23)16-10-6-11-19-16/h5-7,10-12,15,19H,2-4,8-9,13H2,1H3,(H,21,23)
• InChIKey: ZEUXQZSBBXDVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3580532
• LogD (pH = 7.4): 3.0316088
• Log P: 3.05602
• Molar Refractivity: 92.8814 cm^3
• Polarizability: 34.70685 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.63
• LOG S: -4.58
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5