4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 748095
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(nc(cc1NC1CCN(C(=O)Nc3ccccc3)CC1)C)cc(n2)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(C)nc2n1nc(c2)C)Nc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-12-19(26-18(21-14)13-15(2)24-26)22-17-8-10-25(11-9-17)20(27)23-16-6-4-3-5-7-16/h3-7,12-13,17,22H,8-11H2,1-2H3,(H,23,27)
• InChIKey: VDFRZJVQDRDAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-phenyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6387953
• LogD (pH = 7.4): 1.6391762
• Log P: 1.6391815
• Molar Refractivity: 117.2578 cm^3
• Polarizability: 39.29705 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.04
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 3