1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 730165
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c12c(N3CCN(Cc4sccc4)CCC3)ncnc1[nH]cc2
• Canonical SMILES: c1csc(c1)CN1CCCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H19N5S/c1-3-13(22-10-1)11-20-6-2-7-21(9-8-20)16-14-4-5-17-15(14)18-12-19-16/h1,3-5,10,12H,2,6-9,11H2,(H,17,18,19)
• InChIKey: ASYXJQBVLLWXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96334773
• LogD (pH = 7.4): 1.3053166
• Log P: 2.7628946
• Molar Refractivity: 90.9215 cm^3
• Polarizability: 34.308743 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -2.25
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3