4-(2-methylpiperidin-1-yl)-3-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamido)benzamide

• ChemBase ID: 705488
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c12n(ncn1)cc(cn2)CC(=O)Nc1c(N2C(C)CCCC2)ccc(C(=O)N)c1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C20H23N7O2/c1-13-4-2-3-7-26(13)17-6-5-15(19(21)29)9-16(17)25-18(28)8-14-10-22-20-23-12-24-27(20)11-14/h5-6,9-13H,2-4,7-8H2,1H3,(H2,21,29)(H,25,28)
• InChIKey: BREHWZCWBXZUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpiperidin-1-yl)-3-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamido)benzamide
• IUPAC Traditional name: 4-(2-methylpiperidin-1-yl)-3-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamido)benzamide
• Synonyms: 4-(2-methylpiperidin-1-yl)-3-[([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261863
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.509198
• LogD (pH = 7.4): 1.5102146
• Log P: 1.510228
• Molar Refractivity: 123.2576 cm^3
• Polarizability: 40.320107 Å^3
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -3.09
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 5