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

• ChemBase ID: 661081
• Molecular Formular: C24H31N5O2S
• Molecular Mass: 453.60024
• Monoisotopic Mass: 453.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N5O2S/c1-17-20-22(25-11-15-31-2)27-16-28-24(20)32-21(17)23(30)26-10-14-29-12-8-19(9-13-29)18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: ZYGCMGXOXXJIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 49.227238 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.612202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1638241
• LogD (pH = 7.4): 2.8631325
• Log P: 3.3234932
• Molar Refractivity: 131.1709 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 4.15
• LOG S: -5.46