methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 765828
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1ncccc1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2c(n1CC(C)C)ncc(c2)NCc1ccccn1
• InChI: InChI=1S/C27H29N5O3/c1-18(2)17-32-25(27(34)35-3)24(31-23(33)13-19-9-5-4-6-10-19)22-14-21(16-30-26(22)32)29-15-20-11-7-8-12-28-20/h4-12,14,16,18,29H,13,15,17H2,1-3H3,(H,31,33)
• InChIKey: LSVRJLDRHCBVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(pyridin-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-3-[(phenylacetyl)amino]-5-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.3960433
• Log P: 4.3963556
• Molar Refractivity: 137.1961 cm^3
• Polarizability: 51.83599 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 11.271812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.376226

供应商提供(Chembridge)

• Log P: 4.53
• LOG S: -7.4
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2