N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 846880
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1c(c(cnc1C)CC)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H17N3O2/c1-3-12-8-16-10(2)18-15(12)17-7-11-4-5-13-14(6-11)20-9-19-13/h4-6,8H,3,7,9H2,1-2H3,(H,16,17,18)
• InChIKey: GZOOGAUZFSRHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.669943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3486147
• LogD (pH = 7.4): 3.0469618
• Log P: 3.0706964
• Molar Refractivity: 77.8757 cm^3
• Polarizability: 28.944405 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.77
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4