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

• ChemBase ID: 368259
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H17N5S/c1-3-5-19-9-11(8-16-19)7-15-14-13-12(4-6-20-13)17-10(2)18-14/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,17,18)
• InChIKey: OURGAKLXPVUNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8100207
• LogD (pH = 7.4): 2.8944933
• Log P: 2.8956852
• Molar Refractivity: 93.6107 cm^3
• Polarizability: 31.294024 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: 3.3
• LOG S: -3.97
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5