methyl 5-[(1-cyclohexylethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 491948
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(C1CCCCC1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(C1CCCCC1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C25H32N4O5/c1-16(17-8-5-4-6-9-17)27-18-14-19-21(28-24(30)20-10-7-12-34-20)22(25(31)33-3)29(11-13-32-2)23(19)26-15-18/h7,10,12,14-17,27H,4-6,8-9,11,13H2,1-3H3,(H,28,30)
• InChIKey: QNBWYUUGDWODDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-cyclohexylethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-cyclohexylethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-cyclohexylethyl)amino]-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.118022
• LogD (pH = 7.4): 4.127589
• Log P: 4.1277437
• Molar Refractivity: 131.0652 cm^3
• Polarizability: 49.19362 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.99
• LOG S: -6.71
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 8