6-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 319326
• Molecular Formular: C15H20ClN5O
• Molecular Mass: 321.8052
• Monoisotopic Mass: 321.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H20ClN5O/c1-9-15(16)13(20-19-9)8-21-5-3-11(4-6-21)12-7-14(22)18-10(2)17-12/h7,11H,3-6,8H2,1-2H3,(H,19,20)(H,17,18,22)
• InChIKey: WEALLABJXWJABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9184495
• LogD (pH = 7.4): 2.1104655
• Log P: 2.200085
• Molar Refractivity: 87.5327 cm^3
• Polarizability: 32.780014 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -2.09
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3