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

• ChemBase ID: 597092
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)n(c2ncccn2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ncccn1)COCC2
• InChI: InChI=1S/C17H14N6O/c18-9-11-15(12-10-24-8-4-13(12)22-16(11)19)14-3-1-7-23(14)17-20-5-2-6-21-17/h1-3,5-7H,4,8,10H2,(H2,19,22)
• InChIKey: LNSVDAOBTJDQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.346518
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6026411
• LogD (pH = 7.4): 1.6066592
• Log P: 1.6067106
• Molar Refractivity: 100.3119 cm^3
• Polarizability: 34.27813 Å^3
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.39
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 2