N,5-dimethyl-6-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 843740
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2N(CCc1ncccc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H25N5OS/c1-15-17-19(25(2)13-9-16-8-4-5-10-22-16)23-14-24-20(17)28-18(15)21(27)26-11-6-3-7-12-26/h4-5,8,10,14H,3,6-7,9,11-13H2,1-2H3
• InChIKey: HLBRQZGGEWEYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-6-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N,5-dimethyl-6-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N,5-dimethyl-6-(1-piperidinylcarbonyl)-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.367774
• LogD (pH = 7.4): 3.6109445
• Log P: 3.6152284
• Molar Refractivity: 113.2291 cm^3
• Polarizability: 42.428463 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -5.37
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5