6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 779383
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-14-8-7-9-16(25-14)12-22-19-17-15(2)18(28-20(17)24-13-23-19)21(27)26-10-5-3-4-6-11-26/h7-9,13H,3-6,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: ZWNKPEBLAINICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(azepane-1-carbonyl)-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 6-(1-azepanylcarbonyl)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.302829
• LogD (pH = 7.4): 3.3186834
• Log P: 3.3188887
• Molar Refractivity: 113.4874 cm^3
• Polarizability: 42.426266 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -5.46
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4