methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 475002
• Molecular Formular: C30H32ClN5O5
• Molecular Mass: 578.05858
• Monoisotopic Mass: 577.20919683
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1c(cc(c(c1)OC)OC)Cl)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C30H32ClN5O5/c1-39-24-13-19(23(31)15-25(24)40-2)16-33-21-14-22-26(35-29(37)18-7-6-8-18)27(30(38)41-3)36(28(22)34-17-21)12-10-20-9-4-5-11-32-20/h4-5,9,11,13-15,17-18,33H,6-8,10,12,16H2,1-3H3,(H,35,37)
• InChIKey: RGEWPQAKWGCUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-chloro-4,5-dimethoxybenzyl)amino]-3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3018875
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.546232
• LogD (pH = 7.4): 4.7880316
• Log P: 4.7922654
• Molar Refractivity: 157.7734 cm^3
• Polarizability: 59.81095 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.98
• LOG S: -8.28
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9