N-(2H-1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 776946
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(cc(n1)CC)NCc1cc2c(OCO2)cc1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2ccc3c(c2)OCO3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-2-14-10-17(21-18(20-14)22-5-7-23-8-6-22)19-11-13-3-4-15-16(9-13)25-12-24-15/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: BLJSYTKRDAFDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44961
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1878315
• LogD (pH = 7.4): 2.5104773
• Log P: 2.8649132
• Molar Refractivity: 96.2766 cm^3
• Polarizability: 35.667683 Å^3
• Polar Surface Area: 68.74 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: 3.1
• LOG S: -4.34
• Polar Surface Area: 68.74 Å^2
• Rotatable Bonds: 5