N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 551599
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c1(c(nn(c1C)C)C)C(Nc1c2c(ncn1)scc2)C
• Canonical SMILES: CC(c1c(C)nn(c1C)C)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C14H17N5S/c1-8(12-9(2)18-19(4)10(12)3)17-13-11-5-6-20-14(11)16-7-15-13/h5-8H,1-4H3,(H,15,16,17)
• InChIKey: FXRXDJJZQWHCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.11131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2450433
• LogD (pH = 7.4): 2.260103
• Log P: 2.2602978
• Molar Refractivity: 94.1983 cm^3
• Polarizability: 30.561817 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.42
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3