1-methyl-4-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-4-ol

• ChemBase ID: 328758
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)O)C(C)C)ccn2
• Canonical SMILES: CN1CCC(CC1)(O)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)13-10-15(21-14(19-13)4-7-18-21)17-11-16(22)5-8-20(3)9-6-16/h4,7,10,12,17,22H,5-6,8-9,11H2,1-3H3
• InChIKey: QUSVNNOKEHTSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-4-ol
• IUPAC Traditional name: 4-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylpiperidin-4-ol
• Synonyms: 4-{[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2201426
• LogD (pH = 7.4): -0.5358096
• Log P: 0.8504069
• Molar Refractivity: 98.6466 cm^3
• Polarizability: 33.277092 Å^3
• Polar Surface Area: 65.69 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: 1.26
• LOG S: -1.48
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4