2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpyrimidin-4-amine

• ChemBase ID: 371301
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N5O2/c1-2-19-17-5-6-20-18(21-17)23-9-7-22(8-10-23)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20,21)
• InChIKey: DLFZYMKBOJITQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpyrimidin-4-amine
• Synonyms: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.45825496
• LogD (pH = 7.4): 2.3284032
• Log P: 2.455435
• Molar Refractivity: 98.7824 cm^3
• Polarizability: 36.56269 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -2.82
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 5