N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 741021
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(nccc1c1cnccc1)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-24-16-10-18-17(25-7-8-26-18)9-14(16)12-22-19-21-6-4-15(23-19)13-3-2-5-20-11-13/h2-6,9-11H,7-8,12H2,1H3,(H,21,22,23)
• InChIKey: ZLXPCBWGOZWYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455454
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0703151
• LogD (pH = 7.4): 2.0962965
• Log P: 2.0966372
• Molar Refractivity: 97.5026 cm^3
• Polarizability: 37.987186 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.92
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5