4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 398069
• Molecular Formular: C17H21N5O2S2
• Molecular Mass: 391.51094
• Monoisotopic Mass: 391.11366694
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H21N5O2S2/c1-10-12-14(18-5-7-24-4)20-9-21-16(12)26-13(10)17(23)22(3)11(2)15-19-6-8-25-15/h6,8-9,11H,5,7H2,1-4H3,(H,18,20,21)
• InChIKey: DAGPSGTTWPGPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.699486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2808902
• LogD (pH = 7.4): 2.2825115
• Log P: 2.2825322
• Molar Refractivity: 104.9048 cm^3
• Polarizability: 38.98848 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -4.21
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6