N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 650995
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(c(C(=O)NCCC2Oc3c(OC2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O4/c25-19(15-11-23-18(24-20(15)26)13-4-3-8-21-10-13)22-9-7-14-12-27-16-5-1-2-6-17(16)28-14/h1-6,8,10-11,14H,7,9,12H2,(H,22,25)(H,23,24,26)
• InChIKey: OSMZLAHZHZBHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75216
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.529296
• LogD (pH = 7.4): 2.5369885
• Log P: 2.5372787
• Molar Refractivity: 111.828 cm^3
• Polarizability: 38.975193 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.14
• LOG S: -3.79
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5