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

• ChemBase ID: 513626
• Molecular Formular: C22H31N5O2S
• Molecular Mass: 429.57884
• Monoisotopic Mass: 429.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O2S/c1-16-18-20(23-8-7-17-5-3-2-4-6-17)25-15-26-22(18)30-19(16)21(28)24-9-10-27-11-13-29-14-12-27/h5,15H,2-4,6-14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: YBTPUVMHFYECED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6128435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6902518
• LogD (pH = 7.4): 2.951513
• Log P: 2.9560978
• Molar Refractivity: 123.6893 cm^3
• Polarizability: 46.113758 Å^3
• Polar Surface Area: 79.38 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: 4.36
• LOG S: -4.75
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8