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

• ChemBase ID: 457707
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1cc(OC)c(c(c1)OC)OC)C)(CC=C)O
• InChI: InChI=1S/C21H28N4O4/c1-7-9-21(26,10-8-2)14(3)23-20-24-16(13-22-25-20)15-11-17(27-4)19(29-6)18(12-15)28-5/h7-8,11-14,26H,1-2,9-10H2,3-6H3,(H,23,24,25)
• InChIKey: YTMDVQIZDJPKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188758
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.5313241
• LogD (pH = 7.4): 2.5314145
• Log P: 2.5314224
• Molar Refractivity: 114.9855 cm^3
• Polarizability: 44.01423 Å^3
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.84
• LOG S: -4.32
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 8