N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 850124
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(c2c(sn1)nc(cc2C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)snc2NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H18N4OS2/c1-9-8-10(2)19-17-14(9)15(21-24-17)20-16(22)13-6-5-12(23-13)11-4-3-7-18-11/h5-6,8,11,18H,3-4,7H2,1-2H3,(H,20,21,22)
• InChIKey: DRMVBAAHTKEKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(4,6-dimethylisothiazolo[5,4-b]pyridin-3-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4379616
• LogD (pH = 7.4): 1.6320349
• Log P: 3.0952942
• Molar Refractivity: 98.6419 cm^3
• Polarizability: 37.067364 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.21
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3