N-cyclohexyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 858519
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-13-7-6-10-16(25-13)11-22-19-17-14(2)18(28-21(17)24-12-23-19)20(27)26-15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,26,27)(H,22,23,24)
• InChIKey: DINZJUGHSJUMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclohexyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclohexyl-5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.583465
• LogD (pH = 7.4): 3.5993426
• Log P: 3.5995483
• Molar Refractivity: 112.8619 cm^3
• Polarizability: 42.426235 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -5.98
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5