methyl 3-(2-methylbutanamido)-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 546618
• Molecular Formular: C24H36N4O4
• Molecular Mass: 444.56704
• Monoisotopic Mass: 444.27365565
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCCC(C)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C24H36N4O4/c1-6-16(4)23(29)27-20-19-12-17(25-10-9-15(2)3)13-26-22(19)28(21(20)24(30)31-5)14-18-8-7-11-32-18/h12-13,15-16,18,25H,6-11,14H2,1-5H3,(H,27,29)
• InChIKey: DRUBPKGYGQHBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylbutanamido)-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylbutanamido)-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(2-methylbutanoyl)amino]-5-[(3-methylbutyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.435185
• LogD (pH = 7.4): 4.446835
• Log P: 4.447038
• Molar Refractivity: 127.2758 cm^3
• Polarizability: 48.254894 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.18
• LOG S: -6.98
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8