2-amino-6-(1H-1,3-benzodiazol-2-yl)-4-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 863556
• Molecular Formular: C17H11N5O
• Molecular Mass: 301.30214
• Monoisotopic Mass: 301.09636
• SMILES: c1(nc2c([nH]1)cccc2)c1nc(c(c(c1)c1occc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H11N5O/c18-9-11-10(15-6-3-7-23-15)8-14(20-16(11)19)17-21-12-4-1-2-5-13(12)22-17/h1-8H,(H2,19,20)(H,21,22)
• InChIKey: CTNMZMKSECADPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1H-1,3-benzodiazol-2-yl)-4-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(1H-1,3-benzodiazol-2-yl)-4-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1H-benzimidazol-2-yl)-4-(2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.420763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.781347
• LogD (pH = 7.4): 2.7811863
• Log P: 2.7815518
• Molar Refractivity: 95.8038 cm^3
• Polarizability: 34.86853 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.11
• LOG S: -5.17
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2