2-[3-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 734202
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: n12c(nc(cc1N(CC1CN(CCC1)CCO)C)C(C)C)cc(n2)C
• Canonical SMILES: OCCN1CCCC(C1)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)17-11-19(24-18(20-17)10-15(3)21-24)22(4)12-16-6-5-7-23(13-16)8-9-25/h10-11,14,16,25H,5-9,12-13H2,1-4H3
• InChIKey: IIROFQKZSNWUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-{3-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]piperidin-1-yl}ethanol
• Synonyms: 2-(3-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-1-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9399745
• LogD (pH = 7.4): 0.70626885
• Log P: 2.1954315
• Molar Refractivity: 112.3025 cm^3
• Polarizability: 38.718964 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.43
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6