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

• ChemBase ID: 472369
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1(c(c2sc(cc2)CN2CCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)CN1CCCC1)c1ccc[nH]1
• InChI: InChI=1S/C19H19N5S/c20-11-15-14(10-17(23-19(15)21)16-4-3-7-22-16)18-6-5-13(25-18)12-24-8-1-2-9-24/h3-7,10,22H,1-2,8-9,12H2,(H2,21,23)
• InChIKey: SDCDJWWCNUIQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02098059
• LogD (pH = 7.4): 1.3885074
• Log P: 3.3141692
• Molar Refractivity: 101.931 cm^3
• Polarizability: 40.71268 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -3.66
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4