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

• ChemBase ID: 732049
• Molecular Formular: C22H23N5O2S2
• Molecular Mass: 453.58032
• Monoisotopic Mass: 453.129317
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C22H23N5O2S2/c1-12-18-20(23-9-15-6-5-7-16(8-15)29-4)24-11-25-22(18)31-19(12)21(28)26-13(2)17-10-30-14(3)27-17/h5-8,10-11,13H,9H2,1-4H3,(H,26,28)(H,23,24,25)
• InChIKey: XBGOXJBEXFTDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(3-methoxybenzyl)amino]-5-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8017159
• LogD (pH = 7.4): 3.8039749
• Log P: 3.8040037
• Molar Refractivity: 124.6319 cm^3
• Polarizability: 46.593838 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: 3.76
• LOG S: -6.64
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6