methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 535623
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(CC(OC)(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-7-27-19(22(29)30-5)18(26-21(28)15-8-9-32-13-15)17-10-16(12-24-20(17)27)25-14(2)11-23(3,4)31-6/h10,12,14-15,25H,7-9,11,13H2,1-6H3,(H,26,28)
• InChIKey: MQELNWXABDUIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-ethyl-5-[(3-methoxy-1,3-dimethylbutyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3348887
• LogD (pH = 7.4): 2.345112
• Log P: 2.3453035
• Molar Refractivity: 124.9255 cm^3
• Polarizability: 47.128063 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: 3.3
• LOG S: -5.5
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 7