N-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 828804
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H20N8O/c29-20(14-2-1-7-21-12-14)26-17-4-9-25-28(17)15-5-10-27(11-6-15)19-16-3-8-22-18(16)23-13-24-19/h1-4,7-9,12-13,15H,5-6,10-11H2,(H,26,29)(H,22,23,24)
• InChIKey: SEMFADZZCNSYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-{1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896798
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.08512352
• LogD (pH = 7.4): 1.2245905
• Log P: 1.4197068
• Molar Refractivity: 121.5578 cm^3
• Polarizability: 40.74592 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -3.06
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4