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

• ChemBase ID: 603084
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ccc3c(c2)c(N)ncn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14N6O2/c18-16-12-5-9(1-2-13(12)21-8-22-16)11-6-14(20-7-15(24)25)23-17-10(11)3-4-19-17/h1-6,8H,7H2,(H,24,25)(H2,18,21,22)(H2,19,20,23)
• InChIKey: ONTDDCNFDIUFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.009353
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.021619966
• LogD (pH = 7.4): -1.0911511
• Log P: -0.06327586
• Molar Refractivity: 94.4247 cm^3
• Polarizability: 37.111107 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.93
• LOG S: -3.15
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4