2-(furan-2-yl)-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepane

• ChemBase ID: 325980
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCCCCC1c1ccco1)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-15-17(14-23-20(24-15)16-7-5-10-22-13-16)21(26)25-11-4-2-3-8-18(25)19-9-6-12-27-19/h5-7,9-10,12-14,18H,2-4,8,11H2,1H3
• InChIKey: MIOUJOAOKDWPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.66326
• LogD (pH = 7.4): 2.671463
• Log P: 2.6715686
• Molar Refractivity: 112.8565 cm^3
• Polarizability: 39.29687 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: 2.21
• LOG S: -3.73
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3