3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(pyridin-4-yl)benzamide

• ChemBase ID: 852962
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C(=O)(Nc1ccncc1)c1cc(CN(C2CC2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN(C1CC1)Cc1ccccn1)Nc1ccncc1
• InChI: InChI=1S/C22H22N4O/c27-22(25-19-9-12-23-13-10-19)18-5-3-4-17(14-18)15-26(21-7-8-21)16-20-6-1-2-11-24-20/h1-6,9-14,21H,7-8,15-16H2,(H,23,25,27)
• InChIKey: FRYDJAJNAXNFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-(pyridin-4-yl)benzamide
• Synonyms: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-N-pyridin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3375816
• LogD (pH = 7.4): 2.7621038
• Log P: 2.8426921
• Molar Refractivity: 107.122 cm^3
• Polarizability: 40.7435 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.6
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7