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

• ChemBase ID: 717195
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)N1CCCC1
• InChI: InChI=1S/C18H20N4OS2/c1-11-14-16(21-12(2)13-6-5-9-24-13)19-10-20-17(14)25-15(11)18(23)22-7-3-4-8-22/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: XBVRKNXBQRBIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7627144
• LogD (pH = 7.4): 3.7640214
• Log P: 3.764038
• Molar Refractivity: 103.6817 cm^3
• Polarizability: 38.39192 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: 3.0
• LOG S: -5.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4