N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 570297
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C23H28N4O2S/c1-15-6-4-5-13-27(15)23(28)20-16(2)19-21(25-14-26-22(19)30-20)24-12-11-17-7-9-18(29-3)10-8-17/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,24,25,26)
• InChIKey: ARHGKYHBFSOVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4251785
• LogD (pH = 7.4): 4.426696
• Log P: 4.4267154
• Molar Refractivity: 122.611 cm^3
• Polarizability: 45.842335 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -5.96
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5