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

• ChemBase ID: 581597
• Molecular Formular: C22H23N5O2S2
• Molecular Mass: 453.58032
• Monoisotopic Mass: 453.129317
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C22H23N5O2S2/c1-13-17-19(23-8-7-15-5-4-6-16(11-15)29-3)25-12-26-22(17)31-18(13)20(28)27-14(2)21-24-9-10-30-21/h4-6,9-12,14H,7-8H2,1-3H3,(H,27,28)(H,23,25,26)
• InChIKey: OCKQLOMKSBJXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.959571
• LogD (pH = 7.4): 3.961273
• Log P: 3.961295
• Molar Refractivity: 124.7954 cm^3
• Polarizability: 46.60422 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.91
• LOG S: -6.44
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7