1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 643948
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-15-6-7-16(20-11-15)13-24-8-5-9-25-18(14-24)10-17(22-25)12-21-19(26)23(2)3/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,21,26)
• InChIKey: YOSBCWVKSJLVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(5-ethylpyridin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69502795
• LogD (pH = 7.4): 0.68593806
• Log P: 0.8370947
• Molar Refractivity: 113.7188 cm^3
• Polarizability: 39.06593 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -1.87
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5