methyl 3-benzamido-5-(cyclobutylamino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 416135
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCC1
• InChI: InChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)16-7-3-2-4-8-16)20-13-18(27-17-9-5-10-17)14-26-23(20)29(22)15-19-11-6-12-33-19/h2-4,7-8,13-14,17,19,27H,5-6,9-12,15H2,1H3,(H,28,30)
• InChIKey: LZDVJITZHWOEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-(cyclobutylamino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-(cyclobutylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-(cyclobutylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9026341
• LogD (pH = 7.4): 3.9122128
• Log P: 3.9123368
• Molar Refractivity: 127.5339 cm^3
• Polarizability: 47.887672 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.23
• LOG S: -6.96
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7