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

• ChemBase ID: 582496
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1c(nccc1c1cnccc1)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O2/c1-2-14(11-19-7-1)15-6-9-21-18(22-15)20-8-5-13-3-4-16-17(10-13)24-12-23-16/h1-4,6-7,9-11H,5,8,12H2,(H,20,21,22)
• InChIKey: OCSLJSFSLUTUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6262574
• LogD (pH = 7.4): 2.6527236
• Log P: 2.6530707
• Molar Refractivity: 90.6039 cm^3
• Polarizability: 35.39614 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: 2.74
• LOG S: -4.32
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5