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

• ChemBase ID: 380271
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H22N4O2S/c1-13-16-18(21-11-14-7-3-4-8-15(14)26-2)22-12-23-19(16)27-17(13)20(25)24-9-5-6-10-24/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: LFFYZYMPLWKMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.359207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2754958
• LogD (pH = 7.4): 3.2768927
• Log P: 3.2769105
• Molar Refractivity: 108.8362 cm^3
• Polarizability: 40.399254 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -5.16
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4