1-ethoxy-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol

• ChemBase ID: 361766
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(c2nc(nnc2)NCC(O)COCC)oc(cc1)C
• Canonical SMILES: CCOCC(CNc1nncc(n1)c1ccc(o1)C)O
• InChI: InChI=1S/C13H18N4O3/c1-3-19-8-10(18)6-14-13-16-11(7-15-17-13)12-5-4-9(2)20-12/h4-5,7,10,18H,3,6,8H2,1-2H3,(H,14,16,17)
• InChIKey: IQAKMTDODHPOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-ethoxy-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• Synonyms: 1-ethoxy-3-{[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.530592
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1939057
• LogD (pH = 7.4): 0.1939077
• Log P: 0.1939108
• Molar Refractivity: 76.7848 cm^3
• Polarizability: 28.931856 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -3.21
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 5