1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane

• ChemBase ID: 666922
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-14-18(15-23-20)21(26)25-9-5-8-24(10-11-25)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,14-15,19H,2,5,8-13H2,1H3
• InChIKey: ZYQHVEYOVAUHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3099043
• LogD (pH = 7.4): 1.4813652
• Log P: 2.4456744
• Molar Refractivity: 104.1083 cm^3
• Polarizability: 39.22069 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.29
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3