2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 554416
• Molecular Formular: C16H13Cl2N3O2
• Molecular Mass: 350.19932
• Monoisotopic Mass: 349.03848203
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(Cl)cc(c1OC)Cl)COCC2
• InChI: InChI=1S/C16H13Cl2N3O2/c1-22-15-9(4-8(17)5-12(15)18)14-10(6-19)16(20)21-13-2-3-23-7-11(13)14/h4-5H,2-3,7H2,1H3,(H2,20,21)
• InChIKey: IQOHFQVGBTUWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.38945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0189474
• LogD (pH = 7.4): 3.020316
• Log P: 3.0203333
• Molar Refractivity: 90.1445 cm^3
• Polarizability: 35.055466 Å^3
• Polar Surface Area: 81.16 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: 3.52
• LOG S: -5.03
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2