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

• ChemBase ID: 684607
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC(C)C)C
• InChI: InChI=1S/C22H32N4O4/c1-6-14(4)21(27)25-18-17-10-15(24-13(2)3)11-23-20(17)26(19(18)22(28)29-5)12-16-8-7-9-30-16/h10-11,13-14,16,24H,6-9,12H2,1-5H3,(H,25,27)
• InChIKey: FBMYBNQZFFVNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.598908
• LogD (pH = 7.4): 3.6093163
• Log P: 3.6095028
• Molar Refractivity: 118.021 cm^3
• Polarizability: 44.5784 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.03
• LOG S: -6.21
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6