methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 569194
• Molecular Formular: C29H34N6O4
• Molecular Mass: 530.61806
• Monoisotopic Mass: 530.2641536
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(nn(c1)C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1cn(nc1C)C
• InChI: InChI=1S/C29H34N6O4/c1-19-21(18-34(2)33-19)16-30-22-15-23-25(32-28(36)24-12-8-14-39-24)26(29(37)38-3)35(27(23)31-17-22)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,15,17-18,24,30H,7-8,11-14,16H2,1-3H3,(H,32,36)
• InChIKey: GQTAFWSUINKKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(1,3-dimethylpyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9056792
• LogD (pH = 7.4): 3.9141557
• Log P: 3.9144785
• Molar Refractivity: 162.6123 cm^3
• Polarizability: 56.64831 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.08
• LOG S: -8.19
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10