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

• ChemBase ID: 468990
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1cc(N2CCC(CC2)n2c(=O)[nH]c3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C19H20N6O/c1-13-12-18(25-17(21-13)6-9-20-25)23-10-7-14(8-11-23)24-16-5-3-2-4-15(16)22-19(24)26/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: YYOYTLXQDROROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0086741
• LogD (pH = 7.4): 2.008721
• Log P: 2.008723
• Molar Refractivity: 110.6207 cm^3
• Polarizability: 36.798122 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 2