5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine

• ChemBase ID: 685434
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H21N5O/c1-13-5-4-6-16(21-13)11-14(2)22-19-23-18(12-20-24-19)15-7-9-17(25-3)10-8-15/h4-10,12,14H,11H2,1-3H3,(H,22,23,24)
• InChIKey: LRMAIUZOEJVQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine
• Synonyms: 5-(4-methoxyphenyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422043
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7911425
• LogD (pH = 7.4): 2.4490628
• Log P: 2.4701645
• Molar Refractivity: 99.596 cm^3
• Polarizability: 38.183147 Å^3
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.56
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 5