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

• ChemBase ID: 558242
• Molecular Formular: C18H14ClN5O
• Molecular Mass: 351.78966
• Monoisotopic Mass: 351.08868777
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)n(c2ncc(cc2)Cl)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccc(cn1)Cl)COCC2
• InChI: InChI=1S/C18H14ClN5O/c19-11-3-4-16(22-9-11)24-6-1-2-15(24)17-12(8-20)18(21)23-14-5-7-25-10-13(14)17/h1-4,6,9H,5,7,10H2,(H2,21,23)
• InChIKey: VKPAUATVNBKISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.351555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8274395
• LogD (pH = 7.4): 2.8322036
• Log P: 2.8322647
• Molar Refractivity: 106.663 cm^3
• Polarizability: 37.0306 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.62
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2