3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 319537
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CC(c1ccccn1)N(Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-15-21(17(3)27(5)25-15)24-22(28)19-10-8-9-18(13-19)14-26(4)16(2)20-11-6-7-12-23-20/h6-13,16H,14H2,1-5H3,(H,24,28)
• InChIKey: SJRMHRJSLPVMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5149592
• LogD (pH = 7.4): 2.8046694
• Log P: 2.9223557
• Molar Refractivity: 125.2062 cm^3
• Polarizability: 42.61558 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -1.36
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6