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

• ChemBase ID: 857906
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)cn(nc1)C(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C(C)C)COCC2
• InChI: InChI=1S/C15H17N5O/c1-9(2)20-7-10(6-18-20)14-11(5-16)15(17)19-13-3-4-21-8-12(13)14/h6-7,9H,3-4,8H2,1-2H3,(H2,17,19)
• InChIKey: TYOGLTNEPGMZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.373657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1700715
• LogD (pH = 7.4): 1.1711445
• Log P: 1.1711582
• Molar Refractivity: 92.1425 cm^3
• Polarizability: 31.01299 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.98
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2