1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 648063
• Molecular Formular: C16H21N7S2
• Molecular Mass: 375.51484
• Monoisotopic Mass: 375.12998571
• SMILES: c12c(N3CCC(CC3)NCCSc3[nH]nnc3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H21N7S2/c1-11-8-13-15(18-10-19-16(13)25-11)23-5-2-12(3-6-23)17-4-7-24-14-9-20-22-21-14/h8-10,12,17H,2-7H2,1H3,(H,20,21,22)
• InChIKey: RLPATVZNHKRERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3703704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59577703
• LogD (pH = 7.4): 0.5720505
• Log P: 0.84097743
• Molar Refractivity: 104.3186 cm^3
• Polarizability: 39.23947 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -2.68
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6