1-{thieno[3,2-d]pyrimidin-4-yl}-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase ID: 585206
• Molecular Formular: C16H21N7S
• Molecular Mass: 343.44984
• Monoisotopic Mass: 343.15791471
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCCn1nncc1
• Canonical SMILES: C(NC1CCN(CC1)c1ncnc2c1scc2)CCn1nncc1
• InChI: InChI=1S/C16H21N7S/c1(7-23-10-6-20-21-23)5-17-13-2-8-22(9-3-13)16-15-14(4-11-24-15)18-12-19-16/h4,6,10-13,17H,1-3,5,7-9H2
• InChIKey: TZXFLQFUHPAWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6738317
• LogD (pH = 7.4): -1.246999
• Log P: 1.566535
• Molar Refractivity: 106.8037 cm^3
• Polarizability: 36.828854 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.34
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6