5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase ID: 633955
• Molecular Formular: C19H18N4O2S2
• Molecular Mass: 398.50182
• Monoisotopic Mass: 398.08711784
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3nccs3)cc2)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cccnc1C)Nc1nccs1
• InChI: InChI=1S/C19H18N4O2S2/c1-12-13(4-2-8-20-12)18(25)23-10-3-5-14(23)15-6-7-16(27-15)17(24)22-19-21-9-11-26-19/h2,4,6-9,11,14H,3,5,10H2,1H3,(H,21,22,24)
• InChIKey: CMTKEUBHJQRFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(2-methyl-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-N-1,3-thiazol-2-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8109546
• LogD (pH = 7.4): 2.8541315
• Log P: 2.855222
• Molar Refractivity: 106.0774 cm^3
• Polarizability: 39.39969 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.05
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4