5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 615970
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c12c(c(c(c(n1)C)C1=CCCCC1)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1C1=CCCCC1)C)N
• InChI: InChI=1S/C14H18N4/c1-8-11(10-6-4-3-5-7-10)9(2)16-14-12(8)13(15)17-18-14/h6H,3-5,7H2,1-2H3,(H3,15,16,17,18)
• InChIKey: HSNYQZGDUZJQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 5-cyclohex-1-en-1-yl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7025204
• LogD (pH = 7.4): 2.7045376
• Log P: 2.7045636
• Molar Refractivity: 75.557 cm^3
• Polarizability: 27.897697 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.54
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1