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

• ChemBase ID: 642828
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC(C)C
• InChI: InChI=1S/C24H28N4O4/c1-15(2)26-17-12-19-20(27-23(29)16-8-5-4-6-9-16)21(24(30)31-3)28(22(19)25-13-17)14-18-10-7-11-32-18/h4-6,8-9,12-13,15,18,26H,7,10-11,14H2,1-3H3,(H,27,29)
• InChIKey: XMSAEHPNXIPBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7650673
• LogD (pH = 7.4): 3.7754521
• Log P: 3.7755866
• Molar Refractivity: 124.8891 cm^3
• Polarizability: 46.773224 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: 4.16
• LOG S: -6.67
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6