N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 648866
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: N1c2cc(NC(=O)COc3c(cc(c4ncccn4)cc3)CN(C)C)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C29H29N5O2/c1-34(2)18-23-16-22(29-30-14-5-15-31-29)11-13-27(23)36-19-28(35)32-24-12-10-21-9-8-20-6-3-4-7-25(20)33-26(21)17-24/h3-7,10-17,33H,8-9,18-19H2,1-2H3,(H,32,35)
• InChIKey: AKCLNYPPLBWDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629979
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4772558
• LogD (pH = 7.4): 4.2552867
• Log P: 4.976899
• Molar Refractivity: 154.2676 cm^3
• Polarizability: 54.557644 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.32
• LOG S: -6.06
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6