1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 683370
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n12c(cc(nc1ccn2)CC)N1CC=C(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CCc1cc(N2CCC(=CC2)n2c(=O)[nH]c3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C20H20N6O/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/h3-8,10,13H,2,9,11-12H2,1H3,(H,23,27)
• InChIKey: YUXKCXSIPLZTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6056576
• LogD (pH = 7.4): 2.6057012
• Log P: 2.6057038
• Molar Refractivity: 116.6306 cm^3
• Polarizability: 38.391087 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: 2.83
• LOG S: -4.25
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3