N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 383458
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)O
• InChI: InChI=1S/C25H27N5O4S/c1-16-21-23(27-11-9-17-6-3-4-10-26-17)29-15-30-25(21)35-22(16)24(32)28-13-18(31)14-34-20-8-5-7-19(12-20)33-2/h3-8,10,12,15,18,31H,9,11,13-14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: UZZCXVWRKPFFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955134
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.5128622
• LogD (pH = 7.4): 2.757645
• Log P: 2.7619638
• Molar Refractivity: 134.9335 cm^3
• Polarizability: 51.070328 Å^3
• Polar Surface Area: 118.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.13
• LOG S: -6.15
• Polar Surface Area: 118.49 Å^2
• Rotatable Bonds: 10