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

• ChemBase ID: 359310
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc2[nH]ccc2cc1)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C15H13N5OS/c1-20(12-3-2-9-4-6-16-14(9)19-12)8-11-17-10-5-7-22-13(10)15(21)18-11/h2-7H,8H2,1H3,(H,16,19)(H,17,18,21)
• InChIKey: ATKZHYDDCHKKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.73125 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.968367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1543317
• LogD (pH = 7.4): 2.2996306
• Log P: 2.3119497
• Molar Refractivity: 87.403 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.47