4-({[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase ID: 830584
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNc1nncc(n1)c1ccc(cc1)OC)(CC=C)O
• InChI: InChI=1S/C18H22N4O2/c1-4-10-18(23,11-5-2)13-19-17-21-16(12-20-22-17)14-6-8-15(24-3)9-7-14/h4-9,12,23H,1-2,10-11,13H2,3H3,(H,19,21,22)
• InChIKey: MYPRGABZMUQLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-({[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)hepta-1,6-dien-4-ol
• Synonyms: 4-({[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4300287
• LogD (pH = 7.4): 2.4301858
• Log P: 2.4301898
• Molar Refractivity: 97.6403 cm^3
• Polarizability: 37.140514 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -3.97
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 8