N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 735456
• Molecular Formular: C16H21N7S2
• Molecular Mass: 375.51484
• Monoisotopic Mass: 375.12998571
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H21N7S2/c17-16-22-21-13(25-16)2-1-6-18-11-3-7-23(8-4-11)15-14-12(5-9-24-14)19-10-20-15/h5,9-11,18H,1-4,6-8H2,(H2,17,22)
• InChIKey: QYWYERMEVDUZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044026
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6194714
• LogD (pH = 7.4): -0.9828967
• Log P: 1.6115538
• Molar Refractivity: 103.4878 cm^3
• Polarizability: 38.960033 Å^3
• Polar Surface Area: 92.85 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: 2.15
• LOG S: -2.77
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 6