N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 441619
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1c(nccc1c1ncccc1)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O2/c1-2-8-19-14(3-1)15-7-10-21-18(22-15)20-9-6-13-4-5-16-17(11-13)24-12-23-16/h1-5,7-8,10-11H,6,9,12H2,(H,20,21,22)
• InChIKey: WZGWVKYBUXWUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0365682
• LogD (pH = 7.4): 3.0388913
• Log P: 3.0389209
• Molar Refractivity: 90.2319 cm^3
• Polarizability: 35.40114 Å^3
• Polar Surface Area: 69.16 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: 2.68
• LOG S: -4.32
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5