4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 835835
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c12c(c(sc1ncnc2N1CC(C(=O)NCC)CC1)C(=O)O)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H18N4O3S/c1-3-16-13(20)9-4-5-19(6-9)12-10-8(2)11(15(21)22)23-14(10)18-7-17-12/h7,9H,3-6H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: GWKHVLPXKAHFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-{3-[(ethylamino)carbonyl]pyrrolidin-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3575606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46490392
• LogD (pH = 7.4): -1.596137
• Log P: 1.4013456
• Molar Refractivity: 87.933 cm^3
• Polarizability: 32.763577 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.1
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4