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

• ChemBase ID: 580287
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)NC(Cc1cnccc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)NC(Cc1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-13(9-14-5-4-8-20-11-14)22-19-23-16(12-21-24-19)15-6-7-17(25-2)18(10-15)26-3/h4-8,10-13H,9H2,1-3H3,(H,22,23,24)
• InChIKey: CSYYUXALTRLLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457712
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8982805
• LogD (pH = 7.4): 2.146576
• Log P: 2.1512997
• Molar Refractivity: 102.0455 cm^3
• Polarizability: 38.926502 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -3.7
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 5