N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 515676
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20N4O3/c1-14(15-5-6-18-19(10-15)28-9-3-8-27-18)25-21(26)17-12-23-20(24-13-17)16-4-2-7-22-11-16/h2,4-7,10-14H,3,8-9H2,1H3,(H,25,26)
• InChIKey: SUKFFZIUIMICLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.185884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8129319
• LogD (pH = 7.4): 1.821145
• Log P: 1.8212516
• Molar Refractivity: 114.8058 cm^3
• Polarizability: 40.18288 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.98
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4