2-({4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 494095
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc(n1)C)N1CCCCC1
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-9-15(23-19(22-12)25-7-3-2-4-8-25)14-10-16(21-11-17(26)27)24-18-13(14)5-6-20-18/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,26,27)(H2,20,21,24)
• InChIKey: ITXDFVKNTZNWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4468071
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.8861915
• LogD (pH = 7.4): -0.5706184
• Log P: 1.1402975
• Molar Refractivity: 104.0687 cm^3
• Polarizability: 39.8484 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.69
• LOG S: -3.77
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5