N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 418667
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H19FN4OS/c1-12-15-17(21-10-13-5-4-6-14(20)9-13)22-11-23-18(15)26-16(12)19(25)24-7-2-3-8-24/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,22,23)
• InChIKey: FJJXTVYWYKMZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(3-fluorobenzyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5758662
• LogD (pH = 7.4): 3.5772657
• Log P: 3.5772836
• Molar Refractivity: 102.5894 cm^3
• Polarizability: 37.561157 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -5.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4