5-(2,4-dimethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 686585
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCCCN1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c1-24-14-4-5-15(17(12-14)25-2)16-13-20-22-18(21-16)19-6-3-7-23-8-10-26-11-9-23/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,21,22)
• InChIKey: RSJWKUOECCQHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-[3-(4-morpholinyl)propyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827366
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5600205
• LogD (pH = 7.4): 0.6930824
• Log P: 0.7993666
• Molar Refractivity: 102.375 cm^3
• Polarizability: 39.167572 Å^3
• Polar Surface Area: 81.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -1.89
• Polar Surface Area: 81.63 Å^2
• Rotatable Bonds: 6