1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 333988
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)n2c(=O)[nH]c3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C20H22N6O/c1-2-14-13-19(26-18(22-14)7-10-21-26)24-11-8-15(9-12-24)25-17-6-4-3-5-16(17)23-20(25)27/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,23,27)
• InChIKey: XYJAURJXYHMBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7092118
• LogD (pH = 7.4): 2.7092571
• Log P: 2.7092588
• Molar Refractivity: 115.2476 cm^3
• Polarizability: 38.636177 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.96
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3