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

• ChemBase ID: 575145
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1ncncc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1ccncn1
• InChI: InChI=1S/C22H21N3O/c26-22(24-14-18-11-12-23-15-25-18)13-21-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)21/h1-8,11-12,15,21H,9-10,13-14H2,(H,24,26)
• InChIKey: JOFOHEXHWOEEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-4-ylmethyl)-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-(pyrimidin-4-ylmethyl)-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-(4-pyrimidinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3386478
• LogD (pH = 7.4): 3.3386705
• Log P: 3.3386707
• Molar Refractivity: 102.364 cm^3
• Polarizability: 39.106956 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: 2.73
• LOG S: -5.14
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4