methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 520093
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC/C(=C/c1occc1)/C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC/C(=C/c1ccco1)/C
• InChI: InChI=1S/C28H28N4O4/c1-18(13-22-9-6-12-36-22)15-29-21-14-23-24(31-27(33)20-10-11-20)25(28(34)35-2)32(26(23)30-16-21)17-19-7-4-3-5-8-19/h3-9,12-14,16,20,29H,10-11,15,17H2,1-2H3,(H,31,33)/b18-13+
• InChIKey: QIYXVBVPAGCOFW-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.863614
• LogD (pH = 7.4): 4.871551
• Log P: 4.871706
• Molar Refractivity: 140.4124 cm^3
• Polarizability: 52.393127 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.65
• LOG S: -9.11
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9