N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 708279
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C23H25N5O2S/c1-15-12-18(30-27-15)13-28(3)23(29)20-16(2)19-21(25-14-26-22(19)31-20)24-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,24,25,26)
• InChIKey: VWOSQZIWKVBNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,5-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.275835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9008522
• LogD (pH = 7.4): 3.9023845
• Log P: 3.902404
• Molar Refractivity: 124.7116 cm^3
• Polarizability: 45.87669 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -6.14
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8