2-(furan-2-yl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]azepane

• ChemBase ID: 861039
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c25-20(16-13-22-19(23-14-16)15-7-9-21-10-8-15)24-11-3-1-2-5-17(24)18-6-4-12-26-18/h4,6-10,12-14,17H,1-3,5,11H2
• InChIKey: MPQBJIAQWULJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4689
• LogD (pH = 7.4): 2.4708164
• Log P: 2.470841
• Molar Refractivity: 108.265 cm^3
• Polarizability: 37.53224 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -3.08
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3