N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 552665
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCC1(N(C)C)CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C21H31N5O3/c1-26(2)21(9-7-6-8-10-21)14-22-20-24-16(13-23-25-20)15-11-17(27-3)19(29-5)18(12-15)28-4/h11-13H,6-10,14H2,1-5H3,(H,22,24,25)
• InChIKey: HTSFOQKGTZGIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321429
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.87686414
• LogD (pH = 7.4): 0.3587779
• Log P: 2.5232754
• Molar Refractivity: 115.8021 cm^3
• Polarizability: 44.6754 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: 3.67
• LOG S: -3.58
• Polar Surface Area: 81.63 Å^2
• Rotatable Bonds: 4