1-({[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 611401
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n12c(nc(cc1NCC1(O)CCCCC1)c1ccncc1)ccn2
• Canonical SMILES: OC1(CCCCC1)CNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C18H21N5O/c24-18(7-2-1-3-8-18)13-20-17-12-15(14-4-9-19-10-5-14)22-16-6-11-21-23(16)17/h4-6,9-12,20,24H,1-3,7-8,13H2
• InChIKey: BFKMWPXQRRTVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-({[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexan-1-ol
• Synonyms: 1-({[5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0540955
• LogD (pH = 7.4): 2.0632637
• Log P: 2.0633821
• Molar Refractivity: 103.0241 cm^3
• Polarizability: 36.36008 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.27
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4