3-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 622237
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)17-11-19(25-18(23-17)7-9-22-25)24-10-4-6-16(13-24)20(26)15-5-3-8-21-12-15/h3,5,7-9,11-12,14,16H,4,6,10,13H2,1-2H3
• InChIKey: LMLSSQWQAZOXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonyl)pyridine
• Synonyms: [1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl](3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.721679
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9832594
• LogD (pH = 7.4): 2.9906888
• Log P: 2.9907844
• Molar Refractivity: 111.1365 cm^3
• Polarizability: 38.03599 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.82
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4