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

• ChemBase ID: 705259
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: n1c(n(nc1C)CCCNc1c2c(nc(n1)C)ccs2)C
• Canonical SMILES: Cc1nc(NCCCn2nc(nc2C)C)c2c(n1)ccs2
• InChI: InChI=1S/C14H18N6S/c1-9-17-12-5-8-21-13(12)14(18-9)15-6-4-7-20-11(3)16-10(2)19-20/h5,8H,4,6-7H2,1-3H3,(H,15,17,18)
• InChIKey: GUXJUSQSYMTTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.301403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.183235
• LogD (pH = 7.4): 2.2755013
• Log P: 2.2768135
• Molar Refractivity: 96.9191 cm^3
• Polarizability: 32.105724 Å^3
• Polar Surface Area: 68.52 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.1
• Polar Surface Area: 68.52 Å^2