1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 677221
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(Cn1cncc1)O)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)(O)Cn2ccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-4-16-11-17(25-18(21-16)14(2)15(3)22-25)24-8-5-19(26,6-9-24)12-23-10-7-20-13-23/h7,10-11,13,26H,4-6,8-9,12H2,1-3H3
• InChIKey: ZCIBKFHDPCJAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94517595
• LogD (pH = 7.4): 1.409979
• Log P: 1.4757603
• Molar Refractivity: 111.861 cm^3
• Polarizability: 37.926853 Å^3
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4