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

• ChemBase ID: 363773
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c2c(c(C(=O)O)ccc2)C)c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2cccc(c2C)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N3O3/c1-11-12(4-3-5-13(11)18(22)23)15-10-16(19-8-9-24-2)21-17-14(15)6-7-20-17/h3-7,10H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21)
• InChIKey: HPEGYENDKYBSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8099084
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2979149
• LogD (pH = 7.4): 0.20314196
• Log P: 1.3598967
• Molar Refractivity: 93.9246 cm^3
• Polarizability: 36.363 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.12
• LOG S: -4.24
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6