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

• ChemBase ID: 404779
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C25H30N4O4/c1-16(2)13-26-18-12-19-21(28-24(30)20-10-7-11-33-20)22(25(31)32-3)29(23(19)27-14-18)15-17-8-5-4-6-9-17/h4-6,8-9,12,14,16,20,26H,7,10-11,13,15H2,1-3H3,(H,28,30)
• InChIKey: RTIWJQXQTOGIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-(isobutylamino)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1309285
• LogD (pH = 7.4): 4.1414967
• Log P: 4.1418486
• Molar Refractivity: 128.893 cm^3
• Polarizability: 48.63677 Å^3
• Polar Surface Area: 94.48 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: 5.05
• LOG S: -7.69
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7