methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 563651
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H29N5O5/c1-15(31)30-11-9-17(10-12-30)27-18-13-20-21(22(25(33)35-4)29(2)23(20)26-14-18)28-24(32)16-5-7-19(34-3)8-6-16/h5-8,13-14,17,27H,9-12H2,1-4H3,(H,28,32)
• InChIKey: APCFPAMUDNNGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.668981
• LogD (pH = 7.4): 1.6795074
• Log P: 1.6796438
• Molar Refractivity: 133.6525 cm^3
• Polarizability: 49.834415 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.81
• LOG S: -5.3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 5