N-{2-[(1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-1H-pyrazol-4-yl)formamido]ethyl}acetamide

• ChemBase ID: 851919
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: n1(c(c(cn1)C(=O)NCCNC(=O)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C23H26N6O3/c1-15(30)24-10-11-25-22(31)19-13-27-29(20(19)14-32-2)23-26-12-17-8-5-7-16-6-3-4-9-18(16)21(17)28-23/h3-4,6,9,12-13H,5,7-8,10-11,14H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: PNLLPSQMSJQYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-1H-pyrazol-4-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)pyrazol-4-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020723
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7470566
• LogD (pH = 7.4): 1.7470573
• Log P: 1.7470583
• Molar Refractivity: 121.4887 cm^3
• Polarizability: 46.333557 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.52
• LOG S: -4.75
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6