4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 323012
• Molecular Formular: C18H19ClN4O2S
• Molecular Mass: 390.88706
• Monoisotopic Mass: 390.09172455
• SMILES: c1(c(c2c(s1)ncnc2NCC(c1c(Cl)cccc1)N(C)C)C)C(=O)O
• Canonical SMILES: CN(C(c1ccccc1Cl)CNc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H19ClN4O2S/c1-10-14-16(21-9-22-17(14)26-15(10)18(24)25)20-8-13(23(2)3)11-6-4-5-7-12(11)19/h4-7,9,13H,8H2,1-3H3,(H,24,25)(H,20,21,22)
• InChIKey: NUFRGUNZJNKIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.28
• LOG S: -4.0
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.3444698
• LogD (pH = 7.4): 1.1361785
• Log P: 1.3411276
• Molar Refractivity: 105.7105 cm^3
• Polarizability: 39.686043 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3631537
• H Acceptors: 6
• H Donor: 2