5-(2H-1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 361717
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: n1c(nncc1c1cc2c(OCO2)cc1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13N5O2/c1-2-11(7-17-5-1)8-18-16-20-13(9-19-21-16)12-3-4-14-15(6-12)23-10-22-14/h1-7,9H,8,10H2,(H,18,20,21)
• InChIKey: GFCVSPFIKNSPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814798
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3119897
• LogD (pH = 7.4): 1.3836228
• Log P: 1.3846395
• Molar Refractivity: 85.7122 cm^3
• Polarizability: 32.74342 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.06
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 4