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

• ChemBase ID: 790252
• Molecular Formular: C22H27N5OS2
• Molecular Mass: 441.61268
• Monoisotopic Mass: 441.16570251
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C
• InChI: InChI=1S/C22H27N5OS2/c1-14-18-20(23-10-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)11-17-12-29-15(2)26-17/h7,12-13H,4-6,8-11H2,1-3H3,(H,23,24,25)
• InChIKey: LZBCTSBODJKIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.033102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9649124
• LogD (pH = 7.4): 3.9674006
• Log P: 3.9674325
• Molar Refractivity: 125.2319 cm^3
• Polarizability: 46.39158 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -5.98
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7