N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzamide

• ChemBase ID: 835734
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(C(Cc2ncccc2)C)C)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C20H24N6O/c1-15(11-18-9-4-5-10-21-18)25(2)13-16-7-6-8-17(12-16)19(27)23-20-22-14-26(3)24-20/h4-10,12,14-15H,11,13H2,1-3H3,(H,23,24,27)
• InChIKey: LECXNOZNABJQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzamide
• IUPAC Traditional name: N-(1-methyl-1,2,4-triazol-3-yl)-3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzamide
• Synonyms: 3-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31197447
• LogD (pH = 7.4): 1.4187869
• Log P: 2.6685143
• Molar Refractivity: 119.2094 cm^3
• Polarizability: 39.976482 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -2.13
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7