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

• ChemBase ID: 605994
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c12n(ncc1CN1CCC(Cn3cncc3)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)(O)Cn1ccnc1
• InChI: InChI=1S/C18H24N6O/c1-14-9-15(2)24-17(21-14)16(10-20-24)11-22-6-3-18(25,4-7-22)12-23-8-5-19-13-23/h5,8-10,13,25H,3-4,6-7,11-12H2,1-2H3
• InChIKey: KYTXMFMWLLVUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5042458
• LogD (pH = 7.4): -0.46989357
• Log P: 0.074056104
• Molar Refractivity: 107.6119 cm^3
• Polarizability: 36.552715 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: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -1.8
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4