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

• ChemBase ID: 521997
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1ccc(cc1)OC)C)(CC=C)O
• InChI: InChI=1S/C19H24N4O2/c1-5-11-19(24,12-6-2)14(3)21-18-22-17(13-20-23-18)15-7-9-16(25-4)10-8-15/h5-10,13-14,24H,1-2,11-12H2,3-4H3,(H,21,22,23)
• InChIKey: XVIGMDIATMZAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.205716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8466163
• LogD (pH = 7.4): 2.8467565
• Log P: 2.846765
• Molar Refractivity: 102.0591 cm^3
• Polarizability: 38.984886 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -3.87