5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 554954
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C1(C(C1)(C)C)(CNc1nc(c2c(OC)cccc2OC)cnn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1(CC1(C)C)c1ccccc1)OC
• InChI: InChI=1S/C23H26N4O2/c1-22(2)14-23(22,16-9-6-5-7-10-16)15-24-21-26-17(13-25-27-21)20-18(28-3)11-8-12-19(20)29-4/h5-13H,14-15H2,1-4H3,(H,24,26,27)
• InChIKey: NQYJCFGNLYWTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.818697
• LogD (pH = 7.4): 3.8187106
• Log P: 3.818711
• Molar Refractivity: 115.8748 cm^3
• Polarizability: 44.64289 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.78
• LOG S: -5.73
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5