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

• ChemBase ID: 448979
• Molecular Formular: C22H23N5O3S2
• Molecular Mass: 469.57972
• Monoisotopic Mass: 469.12423162
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C22H23N5O3S2/c1-13-17-20(23-8-14-6-5-7-16(29-3)18(14)30-4)24-11-25-21(17)32-19(13)22(28)27(2)9-15-10-31-12-26-15/h5-7,10-12H,8-9H2,1-4H3,(H,23,24,25)
• InChIKey: FIWUGARKEBWPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2,3-dimethoxybenzyl)amino]-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.353271
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1766229
• LogD (pH = 7.4): 3.17816
• Log P: 3.1781795
• Molar Refractivity: 127.0572 cm^3
• Polarizability: 47.37938 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -4.71
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6