1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 835223
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(ncc(CN2CCN(C3Cc4c(C3)cccc4)CCC2)cn1)c1occc1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C23H26N4O/c1-2-6-20-14-21(13-19(20)5-1)27-9-4-8-26(10-11-27)17-18-15-24-23(25-16-18)22-7-3-12-28-22/h1-3,5-7,12,15-16,21H,4,8-11,13-14,17H2
• InChIKey: PJFWPHFOGLCENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16491713
• LogD (pH = 7.4): 1.3046721
• Log P: 3.3787746
• Molar Refractivity: 122.3299 cm^3
• Polarizability: 43.321613 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.34
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4