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

• ChemBase ID: 634050
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC/C(=C/C)/C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: C/C=C(/CNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(n2Cc1ccccc1)C(=O)OC)\C
• InChI: InChI=1S/C27H27N5O3/c1-4-18(2)14-29-21-13-22-23(31-26(33)20-11-8-12-28-15-20)24(27(34)35-3)32(25(22)30-16-21)17-19-9-6-5-7-10-19/h4-13,15-16,29H,14,17H2,1-3H3,(H,31,33)/b18-4+
• InChIKey: YFWGOZKLVNHWNX-JJPRUIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4396505
• LogD (pH = 7.4): 4.4515076
• Log P: 4.451661
• Molar Refractivity: 139.0409 cm^3
• Polarizability: 51.576385 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.25
• LOG S: -8.61
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8