N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 508827
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cc2c([nH]1)ccs2)CCc1ccccn1
• InChI: InChI=1S/C21H21N5OS/c1-26(11-7-16-6-2-3-9-22-16)20-15(5-4-10-23-20)14-24-21(27)18-13-19-17(25-18)8-12-28-19/h2-6,8-10,12-13,25H,7,11,14H2,1H3,(H,24,27)
• InChIKey: HYTDUMLSICRYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -5.59

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.845971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.022596
• LogD (pH = 7.4): 2.9556913
• Log P: 2.9874606
• Molar Refractivity: 111.7177 cm^3
• Polarizability: 42.830917 Å^3
• Polar Surface Area: 73.91 Å^2