4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 433314
• Molecular Formular: C21H19N5O3S2
• Molecular Mass: 453.53726
• Monoisotopic Mass: 453.09293149
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)Cc1nccs1
• InChI: InChI=1S/C21H19N5O3S2/c1-12-17-19(23-8-13-3-4-14-15(7-13)29-11-28-14)24-10-25-20(17)31-18(12)21(27)26(2)9-16-22-5-6-30-16/h3-7,10H,8-9,11H2,1-2H3,(H,23,24,25)
• InChIKey: XUJZYDOYKBANIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506481
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.106841
• LogD (pH = 7.4): 3.10843
• Log P: 3.1084502
• Molar Refractivity: 119.7469 cm^3
• Polarizability: 44.83041 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -4.76
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6