methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 598610
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: c1(c(c2c(s1)nc(CN(C(c1n[nH]c(c1)c1ccccc1)C)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C26H27N5O3S/c1-15(20-13-21(30-29-20)16-7-5-4-6-8-16)31(2)14-18-11-12-19-22(28-24(32)17-9-10-17)23(26(33)34-3)35-25(19)27-18/h4-8,11-13,15,17H,9-10,14H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: ZHJMQWSPSOLCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclopropaneamido-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclopropylcarbonyl)amino]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.009274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.288968
• LogD (pH = 7.4): 5.0445065
• Log P: 5.0714717
• Molar Refractivity: 136.5713 cm^3
• Polarizability: 53.445087 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.66
• LOG S: -6.42
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8