4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 626374
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NC1CCOC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1COCC1
• InChI: InChI=1S/C20H22N4O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)26-2)22-11-23-20(16)28-17(12)19(25)24-14-6-7-27-10-14/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: JBUJKFAZRYUUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(3-methoxybenzyl)amino]-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5472288
• LogD (pH = 7.4): 2.5486453
• Log P: 2.5486634
• Molar Refractivity: 110.0086 cm^3
• Polarizability: 41.111393 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.84
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5