2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 827987
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C1CCCCC1)COCC2
• InChI: InChI=1S/C18H21N5O/c19-8-12-16(14-10-24-7-6-15(14)22-18(12)20)13-9-21-23-17(13)11-4-2-1-3-5-11/h9,11H,1-7,10H2,(H2,20,22)(H,21,23)
• InChIKey: UAJLIYSZKXJLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.573819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5176702
• LogD (pH = 7.4): 2.5189552
• Log P: 2.5189714
• Molar Refractivity: 93.5528 cm^3
• Polarizability: 35.810318 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -4.8
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 2