2-({4-[5-(aminomethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 459152
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)sc(cc1)CN
• Canonical SMILES: NCc1ccc(s1)c1cc(NCC(=O)O)nc2c1cc[nH]2
• InChI: InChI=1S/C14H14N4O2S/c15-6-8-1-2-11(21-8)10-5-12(17-7-13(19)20)18-14-9(10)3-4-16-14/h1-5H,6-7,15H2,(H,19,20)(H2,16,17,18)
• InChIKey: FORLPPRKLYCVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[5-(aminomethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[5-(aminomethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-{4-[5-(aminomethyl)-2-thienyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2422533
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0378404
• LogD (pH = 7.4): -0.82769954
• Log P: -0.82465476
• Molar Refractivity: 81.8157 cm^3
• Polarizability: 32.276405 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.93
• LOG S: -4.27
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5