methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 721871
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c1(c(c2c(s1)nc(CN1CC(C(=O)N(CC)CC)CCC1)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccoc1)C(=O)OC)CC
• InChI: InChI=1S/C25H30N4O5S/c1-4-29(5-2)24(31)16-7-6-11-28(13-16)14-18-8-9-19-20(27-22(30)17-10-12-34-15-17)21(25(32)33-3)35-23(19)26-18/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3,(H,27,30)
• InChIKey: MBTMHTWFKXMQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-3-(3-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7288003
• LogD (pH = 7.4): 3.3127575
• Log P: 3.4892192
• Molar Refractivity: 134.4113 cm^3
• Polarizability: 51.17536 Å^3
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.4
• LOG S: -3.25
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 6