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

• ChemBase ID: 669560
• Molecular Formular: C15H11N5O2S
• Molecular Mass: 325.34514
• Monoisotopic Mass: 325.06334562
• SMILES: c1(c2c3sccc3ncn2)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2c(n1)[nH]cc2)c1ncnc2c1scc2
• InChI: InChI=1S/C15H11N5O2S/c21-12(22)6-17-11-5-9(8-1-3-16-15(8)20-11)13-14-10(2-4-23-14)18-7-19-13/h1-5,7H,6H2,(H,21,22)(H2,16,17,20)
• InChIKey: JMZUUZZMVXGFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1860514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0584972
• LogD (pH = 7.4): -0.65177923
• Log P: 1.3731838
• Molar Refractivity: 85.9287 cm^3
• Polarizability: 34.651585 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.98
• LOG S: -3.98
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4