5,6-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 522044
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCC(n1ncnc1)C
• Canonical SMILES: Cc1sc2c(c1C)c(NCC(n1cncn1)C)ncn2
• InChI: InChI=1S/C13H16N6S/c1-8(19-7-14-5-18-19)4-15-12-11-9(2)10(3)20-13(11)17-6-16-12/h5-8H,4H2,1-3H3,(H,15,16,17)
• InChIKey: VLIAKWSBUXKROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[2-(1,2,4-triazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.2298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4702244
• LogD (pH = 7.4): 2.47926
• Log P: 2.4793766
• Molar Refractivity: 93.2051 cm^3
• Polarizability: 29.69474 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.57
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4