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

• ChemBase ID: 410315
• Molecular Formular: C20H23N5OS2
• Molecular Mass: 413.55952
• Monoisotopic Mass: 413.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCc1nccs1
• InChI: InChI=1S/C20H23N5OS2/c1-13-16-18(22-8-7-14-5-3-2-4-6-14)24-12-25-20(16)28-17(13)19(26)23-11-15-21-9-10-27-15/h5,9-10,12H,2-4,6-8,11H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: YVCLBDRIPPJVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6106327
• LogD (pH = 7.4): 3.612364
• Log P: 3.6123862
• Molar Refractivity: 115.7437 cm^3
• Polarizability: 42.801136 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.28
• LOG S: -6.5
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7