3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase ID: 710659
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-13-9-20-17-15(11-21-23(17)12-13)18(24)22-8-3-2-6-16(22)14-5-4-7-19-10-14/h4-5,7,9-12,16H,2-3,6,8H2,1H3
• InChIKey: OUVSQZGZVBSJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine
• Synonyms: 6-methyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8127303
• LogD (pH = 7.4): 1.8803674
• Log P: 1.8813204
• Molar Refractivity: 101.9545 cm^3
• Polarizability: 34.168507 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -1.96
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2