N-[1-(pyrimidin-4-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 656053
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NC(c1ccncn1)C
• InChI: InChI=1S/C23H23N3O/c1-16(22-12-13-24-15-25-22)26-23(27)14-21-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)21/h2-9,12-13,15-16,21H,10-11,14H2,1H3,(H,26,27)
• InChIKey: MMTKJCRHWUMDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-4-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[1-(pyrimidin-4-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9074128
• LogD (pH = 7.4): 3.9074347
• Log P: 3.907435
• Molar Refractivity: 106.8579 cm^3
• Polarizability: 40.951458 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -5.47
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4