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

• ChemBase ID: 341378
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(COC)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C25H30N4O5/c1-16(15-32-2)27-18-12-19-21(28-24(30)20-10-7-11-34-20)22(25(31)33-3)29(23(19)26-13-18)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,20,27H,7,10-11,14-15H2,1-3H3,(H,28,30)
• InChIKey: WPKWQRBPANYPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2602336
• LogD (pH = 7.4): 3.2668445
• Log P: 3.267145
• Molar Refractivity: 130.6111 cm^3
• Polarizability: 49.342495 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.76
• LOG S: -7.06
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8