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

• ChemBase ID: 540861
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c2nc(ncc2CCC)C)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: CCCc1cnc(nc1c1cc(NCC(=O)O)nc2c1cc[nH]2)C
• InChI: InChI=1S/C17H19N5O2/c1-3-4-11-8-19-10(2)21-16(11)13-7-14(20-9-15(23)24)22-17-12(13)5-6-18-17/h5-8H,3-4,9H2,1-2H3,(H,23,24)(H2,18,20,22)
• InChIKey: ZQBVTOUHHOYCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7519326
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1367022
• LogD (pH = 7.4): -0.35413918
• Log P: 1.4824048
• Molar Refractivity: 91.8282 cm^3
• Polarizability: 35.678314 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.63
• LOG S: -2.57
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6