5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 772825
• Molecular Formular: C24H25N5O2S2
• Molecular Mass: 479.6176
• Monoisotopic Mass: 479.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)NCc1nccs1
• InChI: InChI=1S/C24H25N5O2S2/c1-16-19-21(27-14-24(7-10-31-11-8-24)17-5-3-2-4-6-17)28-15-29-23(19)33-20(16)22(30)26-13-18-25-9-12-32-18/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: DKEZUGJBBMTPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4689236
• LogD (pH = 7.4): 3.4706373
• Log P: 3.4706593
• Molar Refractivity: 132.2573 cm^3
• Polarizability: 49.569576 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -5.62
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7