N-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase ID: 820797
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(nc(nc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)c1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H22N8/c1-13-24-17(12-19(25-13)28-10-2-6-23-28)16-11-18(26-14-3-7-21-8-4-14)27-20-15(16)5-9-22-20/h2,5-6,9-12,14,21H,3-4,7-8H2,1H3,(H2,22,26,27)
• InChIKey: ASSCYYNITAQGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC Traditional name: N-{4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• Synonyms: 4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838838
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2201515
• LogD (pH = 7.4): -0.24988337
• Log P: 2.2679954
• Molar Refractivity: 110.332 cm^3
• Polarizability: 42.466957 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.06
• LOG S: -2.68
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4