2-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 750693
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C19H26N6O2/c1-14(2)21-18(26)13-24-8-10-25(11-9-24)19-22-17(12-20-23-19)15-4-6-16(27-3)7-5-15/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,26)
• InChIKey: DTAIPFQBPWUFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}acetamide
• Synonyms: N-isopropyl-2-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145203
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.59610647
• LogD (pH = 7.4): 1.2287769
• Log P: 1.2474191
• Molar Refractivity: 106.2086 cm^3
• Polarizability: 40.842762 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.53
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 4