methyl 1-benzyl-5-(propylamino)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 580031
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCCC)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H25N5O3/c1-3-11-27-19-13-20-21(29-24(31)18-10-7-12-26-14-18)22(25(32)33-2)30(23(20)28-15-19)16-17-8-5-4-6-9-17/h4-10,12-15,27H,3,11,16H2,1-2H3,(H,29,31)
• InChIKey: KRYNKHUJICQSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-(propylamino)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-(propylamino)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-(propylamino)-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9545155
• LogD (pH = 7.4): 3.9695501
• Log P: 3.9697456
• Molar Refractivity: 129.1953 cm^3
• Polarizability: 48.134205 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: 4.61
• LOG S: -7.8
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6