ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 687046
• Molecular Formular: C21H29N5O3S
• Molecular Mass: 431.55166
• Monoisotopic Mass: 431.19911081
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C21H29N5O3S/c1-4-29-21(28)15-6-5-7-26(12-15)20(27)17-14(2)16-18(22-13-23-19(16)30-17)25-10-8-24(3)9-11-25/h13,15H,4-12H2,1-3H3
• InChIKey: MFEJSHDRNWIEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5264772
• LogD (pH = 7.4): 2.1643987
• Log P: 2.5184166
• Molar Refractivity: 118.2499 cm^3
• Polarizability: 44.621403 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -3.32
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3