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

• ChemBase ID: 846534
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c1(c2c(ncn1)scc2)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1ncnc2c1ccs2)CCn1cccn1
• InChI: InChI=1S/C13H15N5S/c1-10(3-7-18-6-2-5-16-18)17-12-11-4-8-19-13(11)15-9-14-12/h2,4-6,8-10H,3,7H2,1H3,(H,14,15,17)
• InChIKey: COYISFZAGJCXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)butan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)butan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.949417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0520227
• LogD (pH = 7.4): 2.0663874
• Log P: 2.0665736
• Molar Refractivity: 88.7989 cm^3
• Polarizability: 28.884449 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.35
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5