N-({5-[(2-ethylpyrimidin-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 325855
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-19-21-10-15(11-22-19)13-25-7-4-8-26-18(14-25)9-17(24-26)12-23-20(27)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,23,27)
• InChIKey: LSYPYRBSVDRARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-ethylpyrimidin-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(2-ethylpyrimidin-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(2-ethylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5705275
• LogD (pH = 7.4): 1.0044249
• Log P: 1.2834164
• Molar Refractivity: 116.2014 cm^3
• Polarizability: 39.996674 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6