2-amino-4-[5-(oxolan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 754316
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(c(c2sc(cc2)C2OCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCO1)c1ccc[nH]1
• InChI: InChI=1S/C18H16N4OS/c19-10-12-11(9-14(22-18(12)20)13-3-1-7-21-13)16-5-6-17(24-16)15-4-2-8-23-15/h1,3,5-7,9,15,21H,2,4,8H2,(H2,20,22)
• InChIKey: XFNKYZWAASCLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(oxolan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(oxolan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1H-pyrrol-2-yl)-4-[5-(tetrahydrofuran-2-yl)-2-thienyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3081937
• LogD (pH = 7.4): 3.3083146
• Log P: 3.3083162
• Molar Refractivity: 94.6256 cm^3
• Polarizability: 38.008213 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.56
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3