N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 323418
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c1(c2c(nc(n1)C)ccs2)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1nc2ccsc2c(n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H19N5S/c1-9-12(10(2)19-18-9)5-7-20(4)15-14-13(6-8-21-14)16-11(3)17-15/h6,8H,5,7H2,1-4H3,(H,18,19)
• InChIKey: QUUFFQXKRIHPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.273834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2145388
• LogD (pH = 7.4): 3.2933538
• Log P: 3.294449
• Molar Refractivity: 87.8531 cm^3
• Polarizability: 32.982296 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.84
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4