methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 490552
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 461.17731274
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)C1(CC1)c1ccccc1)C(=O)OC)CC=C
• InChI: InChI=1S/C26H27N3O3S/c1-4-15-29(16-5-2)17-19-11-12-20-21(22(24(30)32-3)33-23(20)27-19)28-25(31)26(13-14-26)18-9-7-6-8-10-18/h4-12H,1-2,13-17H2,3H3,(H,28,31)
• InChIKey: ZZRFUJRWRBAPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-[(diallylamino)methyl]-3-{[(1-phenylcyclopropyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.00979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5591435
• LogD (pH = 7.4): 5.857018
• Log P: 5.9776697
• Molar Refractivity: 132.2073 cm^3
• Polarizability: 50.740875 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.85
• LOG S: -5.06
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 10